N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane

C51H76N12O7S — CID 159362612

IUPACN-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane
SMILESC.C.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)N2
InChIInChI=1S/C25H34N6O3.C24H34N6O4S.2CH4/c1-3-4-12-34-25-28-23(26)22-24(29-25)30(11-10-21(33)27-22)15-19-6-5-7-20(13-19)16-31(17(2)32)14-18-8-9-18;1-3-4-12-34-24-27-22(25)21-23(28-24)29(11-10-20(31)26-21)14-18-6-5-7-19(13-18)16-30(35(2,32)33)15-17-8-9-17;;/h5-7,13,18H,3-4,8-12,14-16H2,1-2H3,(H,27,33)(H2,26,28,29);5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H,26,31)(H2,25,27,28);2*1H4
InChIKeyLISPCPPYWZRUEV-UHFFFAOYSA-N
MW1001.31 g/mol
LogP7.38
Rot. Bonds21

About N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane

N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane (PubChem CID 159362612) has the molecular formula C51H76N12O7S and a molecular weight of 1001.31 g/mol. Its IUPAC name is N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane.

Molecular Properties

Compound NameN-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane
PubChem CID159362612
Molecular FormulaC51H76N12O7S
Molecular Weight1001.31 g/mol
Exact Mass1000.57
IUPAC NameN-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane
SMILESC.C.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)N2
InChIInChI=1S/C25H34N6O3.C24H34N6O4S.2CH4/c1-3-4-12-34-25-28-23(26)22-24(29-25)30(11-10-21(33)27-22)15-19-6-5-7-20(13-19)16-31(17(2)32)14-18-8-9-18;1-3-4-12-34-24-27-22(25)21-23(28-24)29(11-10-20(31)26-21)14-18-6-5-7-19(13-18)16-30(35(2,32)33)15-17-8-9-17;;/h5-7,13,18H,3-4,8-12,14-16H2,1-2H3,(H,27,33)(H2,26,28,29);5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H,26,31)(H2,25,27,28);2*1H4
InChIKeyLISPCPPYWZRUEV-UHFFFAOYSA-N
XLogP7.38
TPSA244.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.31
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane?
The IUPAC name of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane (CID 159362612) is N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane.
What is the SMILES notation for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane?
The canonical SMILES for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane is C.C.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)N2.
What is the InChIKey of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane?
The InChIKey is LISPCPPYWZRUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3.C24H34N6O4S.2CH4/c1-3-4-12-34-25-28-23(26)22-24(29-25)30(11-10-21(33)27-22)15-19-6-5-7-20(13-19)16-31(17(2)32)14-18-8-9-18;1-3-4-12-34-24-27-22(25)21-23(28-24)29(11-10-20(31)26-21)14-18-6-5-7-19(13-18)16-30(35(2,32)33)15-17-8-9-17;;/h5-7,13,18H,3-4,8-12,14-16H2,1-2H3,(H,27,33)(H2,26,28,29);5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H,26,31)(H2,25,27,28);2*1H4.
What are the key properties of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane?
N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane has a molecular weight of 1001.31 g/mol, XLogP of 7.38, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;methane is sourced from PubChem (CID 159362612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).