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

C19H32N6O — CID 134787244

IUPAC6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCC(CC)Nc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H32N6O/c1-4-14(5-2)23-18-16-11-25(15-7-6-9-20-10-8-15)17(26)12-24(3)19(16)22-13-21-18/h13-15,20H,4-12H2,1-3H3,(H,21,22,23)
InChIKeyFEGLRJOMLJANRZ-UHFFFAOYSA-N
MW360.51 g/mol
LogP2.00
Rot. Bonds5

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

6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134787244) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134787244
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCC(CC)Nc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H32N6O/c1-4-14(5-2)23-18-16-11-25(15-7-6-9-20-10-8-15)17(26)12-24(3)19(16)22-13-21-18/h13-15,20H,4-12H2,1-3H3,(H,21,22,23)
InChIKeyFEGLRJOMLJANRZ-UHFFFAOYSA-N
XLogP2.00
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788418
6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134790343
4-(2,6-dimethylpiperidin-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 155900024
9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791013
6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788613
9-methyl-4-(3-propan-2-yloxypropylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788794
4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134787231
4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789044
4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789169
4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 155901463
6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134792276
4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134795415

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134787244) is 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCC(CC)Nc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C.
What is the InChIKey of 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is FEGLRJOMLJANRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-4-14(5-2)23-18-16-11-25(15-7-6-9-20-10-8-15)17(26)12-24(3)19(16)22-13-21-18/h13-15,20H,4-12H2,1-3H3,(H,21,22,23).
What are the key properties of 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 360.51 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134787244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).