N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H22N4O2S — CID 97413484

IUPACN-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCS(=O)(=O)N1CCc2nc(-c3ccccc3)nc(NC3CC3)c2CC1
InChIInChI=1S/C18H22N4O2S/c1-25(23,24)22-11-9-15-16(10-12-22)20-17(13-5-3-2-4-6-13)21-18(15)19-14-7-8-14/h2-6,14H,7-12H2,1H3,(H,19,20,21)
InChIKeyMUDZYVZRQWSRCJ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.08
Rot. Bonds4

About N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 97413484) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID97413484
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCS(=O)(=O)N1CCc2nc(-c3ccccc3)nc(NC3CC3)c2CC1
InChIInChI=1S/C18H22N4O2S/c1-25(23,24)22-11-9-15-16(10-12-22)20-17(13-5-3-2-4-6-13)21-18(15)19-14-7-8-14/h2-6,14H,7-12H2,1H3,(H,19,20,21)
InChIKeyMUDZYVZRQWSRCJ-UHFFFAOYSA-N
XLogP2.08
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 22143475
4-[(1-acetylpiperidin-4-yl)amino]-2-phenyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171911640
6-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenyl-1H-1,3,5-triazin-2-one
CID 165141445
2-(3-chlorophenyl)-N-cyclopentyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 15886985
1-[4-[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 112851714
4-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]amino]-2-phenyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389451
N-benzhydryl-4-(4-methylsulfonylpiperazin-1-yl)cyclohexan-1-amine
CID 141139435
4-N,6-N-dicyclopentyl-5-nitro-2-phenylpyrimidine-4,6-diamine
CID 10785195
4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 174166624
6-(benzenesulfonyl)-N-cycloheptyl-2-(4-piperidin-1-ylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 10076319
1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione
CID 57435052
N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56911785

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 97413484) is N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CS(=O)(=O)N1CCc2nc(-c3ccccc3)nc(NC3CC3)c2CC1.
What is the InChIKey of N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is MUDZYVZRQWSRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-25(23,24)22-11-9-15-16(10-12-22)20-17(13-5-3-2-4-6-13)21-18(15)19-14-7-8-14/h2-6,14H,7-12H2,1H3,(H,19,20,21).
What are the key properties of N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 358.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 97413484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).