benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal

C38H60N6O3 — CID 145395903

IUPACbenzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal
SMILESCC(C)(C)C.CCCCC=O.CCNc1ncc2c(n1)N(C)CCN(c1cccc(COCCCN(C)C)c1)C2=O.c1ccccc1
InChIInChI=1S/C22H32N6O2.C6H6.C5H10O.C5H12/c1-5-23-22-24-15-19-20(25-22)27(4)11-12-28(21(19)29)18-9-6-8-17(14-18)16-30-13-7-10-26(2)3;1-2-4-6-5-3-1;1-2-3-4-5-6;1-5(2,3)4/h6,8-9,14-15H,5,7,10-13,16H2,1-4H3,(H,23,24,25);1-6H;5H,2-4H2,1H3;1-4H3
InChIKeyVKUCXTDETUCGKV-UHFFFAOYSA-N
MW648.94 g/mol
LogP7.59
Rot. Bonds12

About benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal

benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal (PubChem CID 145395903) has the molecular formula C38H60N6O3 and a molecular weight of 648.94 g/mol. Its IUPAC name is benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal.

Molecular Properties

Compound Namebenzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal
PubChem CID145395903
Molecular FormulaC38H60N6O3
Molecular Weight648.94 g/mol
Exact Mass648.47
IUPAC Namebenzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal
SMILESCC(C)(C)C.CCCCC=O.CCNc1ncc2c(n1)N(C)CCN(c1cccc(COCCCN(C)C)c1)C2=O.c1ccccc1
InChIInChI=1S/C22H32N6O2.C6H6.C5H10O.C5H12/c1-5-23-22-24-15-19-20(25-22)27(4)11-12-28(21(19)29)18-9-6-8-17(14-18)16-30-13-7-10-26(2)3;1-2-4-6-5-3-1;1-2-3-4-5-6;1-5(2,3)4/h6,8-9,14-15H,5,7,10-13,16H2,1-4H3,(H,23,24,25);1-6H;5H,2-4H2,1H3;1-4H3
InChIKeyVKUCXTDETUCGKV-UHFFFAOYSA-N
XLogP7.59
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal?
The IUPAC name of benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal (CID 145395903) is benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal.
What is the SMILES notation for benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal?
The canonical SMILES for benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal is CC(C)(C)C.CCCCC=O.CCNc1ncc2c(n1)N(C)CCN(c1cccc(COCCCN(C)C)c1)C2=O.c1ccccc1.
What is the InChIKey of benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal?
The InChIKey is VKUCXTDETUCGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.C6H6.C5H10O.C5H12/c1-5-23-22-24-15-19-20(25-22)27(4)11-12-28(21(19)29)18-9-6-8-17(14-18)16-30-13-7-10-26(2)3;1-2-4-6-5-3-1;1-2-3-4-5-6;1-5(2,3)4/h6,8-9,14-15H,5,7,10-13,16H2,1-4H3,(H,23,24,25);1-6H;5H,2-4H2,1H3;1-4H3.
What are the key properties of benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal?
benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal has a molecular weight of 648.94 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal is sourced from PubChem (CID 145395903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).