4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

C24H31F3N6O2 — CID 59359772

IUPAC4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2
InChIInChI=1S/C24H31F3N6O2/c1-2-3-10-35-23-30-21(28)20-22(31-23)33(9-6-19(34)29-20)15-17-11-16(14-32-7-4-5-8-32)12-18(13-17)24(25,26)27/h11-13H,2-10,14-15H2,1H3,(H,29,34)(H2,28,30,31)
InChIKeyUANUBDAABGJLEP-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.20
Rot. Bonds8

About 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 59359772) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID59359772
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2
InChIInChI=1S/C24H31F3N6O2/c1-2-3-10-35-23-30-21(28)20-22(31-23)33(9-6-19(34)29-20)15-17-11-16(14-32-7-4-5-8-32)12-18(13-17)24(25,26)27/h11-13H,2-10,14-15H2,1H3,(H,29,34)(H2,28,30,31)
InChIKeyUANUBDAABGJLEP-UHFFFAOYSA-N
XLogP4.20
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 59359772) is 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is UANUBDAABGJLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-2-3-10-35-23-30-21(28)20-22(31-23)33(9-6-19(34)29-20)15-17-11-16(14-32-7-4-5-8-32)12-18(13-17)24(25,26)27/h11-13H,2-10,14-15H2,1H3,(H,29,34)(H2,28,30,31).
What are the key properties of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 492.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 59359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).