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

C18H30N6O — CID 134789426

IUPAC9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCCCCNc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C18H30N6O/c1-3-4-5-8-20-17-15-11-24(14-6-9-19-10-7-14)16(25)12-23(2)18(15)22-13-21-17/h13-14,19H,3-12H2,1-2H3,(H,20,21,22)
InChIKeyKAQHUQBPIRCKQV-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.61
Rot. Bonds6

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

9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789426) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789426
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCCCCNc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C18H30N6O/c1-3-4-5-8-20-17-15-11-24(14-6-9-19-10-7-14)16(25)12-23(2)18(15)22-13-21-17/h13-14,19H,3-12H2,1-2H3,(H,20,21,22)
InChIKeyKAQHUQBPIRCKQV-UHFFFAOYSA-N
XLogP1.61
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.61
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-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789426) is 9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCCCCNc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C.
What is the InChIKey of 9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is KAQHUQBPIRCKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-3-4-5-8-20-17-15-11-24(14-6-9-19-10-7-14)16(25)12-23(2)18(15)22-13-21-17/h13-14,19H,3-12H2,1-2H3,(H,20,21,22).
What are the key properties of 9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-4-(pentylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 346.48 g/mol, XLogP of 1.61, 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-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).