2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one

C20H23N5O — CID 154571589

IUPAC2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCc3c(-c4ccccc4)nn(C)c3CC2)cc(=O)[nH]1
InChIInChI=1S/C20H23N5O/c1-14-21-16(12-19(26)22-14)13-25-10-8-17-18(9-11-25)24(2)23-20(17)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,21,22,26)
InChIKeyVAVMCWSLYFMTCM-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.08
Rot. Bonds3

About 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one

2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 154571589) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one
PubChem CID154571589
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCc3c(-c4ccccc4)nn(C)c3CC2)cc(=O)[nH]1
InChIInChI=1S/C20H23N5O/c1-14-21-16(12-19(26)22-14)13-25-10-8-17-18(9-11-25)24(2)23-20(17)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,21,22,26)
InChIKeyVAVMCWSLYFMTCM-UHFFFAOYSA-N
XLogP2.08
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 154571556
1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one
CID 154571543
1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154566613
6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid
CID 163334343
6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154566608
6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154564077
N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine
CID 154565286
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154569705
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one (CID 154571589) is 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one is Cc1nc(CN2CCc3c(-c4ccccc4)nn(C)c3CC2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is VAVMCWSLYFMTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-21-16(12-19(26)22-14)13-25-10-8-17-18(9-11-25)24(2)23-20(17)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,21,22,26).
What are the key properties of 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one?
2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 349.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154571589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).