9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C17H28N6O — CID 155900607

IUPAC9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCCCCNc1ncnc2c1CN(C1CCNC1)C(=O)CN2C
InChIInChI=1S/C17H28N6O/c1-3-4-5-7-19-16-14-10-23(13-6-8-18-9-13)15(24)11-22(2)17(14)21-12-20-16/h12-13,18H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyHAAAHHXYYXGZRG-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.22
Rot. Bonds6

About 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 155900607) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID155900607
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCCCCNc1ncnc2c1CN(C1CCNC1)C(=O)CN2C
InChIInChI=1S/C17H28N6O/c1-3-4-5-7-19-16-14-10-23(13-6-8-18-9-13)15(24)11-22(2)17(14)21-12-20-16/h12-13,18H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyHAAAHHXYYXGZRG-UHFFFAOYSA-N
XLogP1.22
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 155900607) is 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCCCCNc1ncnc2c1CN(C1CCNC1)C(=O)CN2C.
What is the InChIKey of 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is HAAAHHXYYXGZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-3-4-5-7-19-16-14-10-23(13-6-8-18-9-13)15(24)11-22(2)17(14)21-12-20-16/h12-13,18H,3-11H2,1-2H3,(H,19,20,21).
What are the key properties of 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 332.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-(pentylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 155900607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).