9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C21H28N6O2 — CID 134791013

IUPAC9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c(NCCOc3ccccc3)ncnc21
InChIInChI=1S/C21H28N6O2/c1-26-14-19(28)27(16-7-9-22-10-8-16)13-18-20(24-15-25-21(18)26)23-11-12-29-17-5-3-2-4-6-17/h2-6,15-16,22H,7-14H2,1H3,(H,23,24,25)
InChIKeyRLOVJAOBBIYFLR-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.50
Rot. Bonds6

About 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134791013) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134791013
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c(NCCOc3ccccc3)ncnc21
InChIInChI=1S/C21H28N6O2/c1-26-14-19(28)27(16-7-9-22-10-8-16)13-18-20(24-15-25-21(18)26)23-11-12-29-17-5-3-2-4-6-17/h2-6,15-16,22H,7-14H2,1H3,(H,23,24,25)
InChIKeyRLOVJAOBBIYFLR-UHFFFAOYSA-N
XLogP1.50
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.50
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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Related Compounds

6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788418
9-methyl-4-(3-propan-2-yloxypropylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788794
6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134790343
6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788613
9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134794332
6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134792948
6-N,5-diethyl-4-N-(2-phenoxyethyl)pyrimidine-4,6-diamine
CID 80791055
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
N-(2-phenoxyethyl)-3-piperidin-4-ylbutanamide
CID 119684535
N-(3-phenoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62832621
5-ethyl-4-N-(3-phenoxypropyl)pyrimidine-4,6-diamine
CID 80826774
1-(2-phenoxyethyl)piperazine-2,6-dione
CID 66062056

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134791013) is 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNCC2)Cc2c(NCCOc3ccccc3)ncnc21.
What is the InChIKey of 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is RLOVJAOBBIYFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-26-14-19(28)27(16-7-9-22-10-8-16)13-18-20(24-15-25-21(18)26)23-11-12-29-17-5-3-2-4-6-17/h2-6,15-16,22H,7-14H2,1H3,(H,23,24,25).
What are the key properties of 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 396.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134791013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).