N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C15H17FN4S — CID 117102304

IUPACN-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCSc1nc2c(c(Nc3cccc(F)c3)n1)CCNCC2
InChIInChI=1S/C15H17FN4S/c1-21-15-19-13-6-8-17-7-5-12(13)14(20-15)18-11-4-2-3-10(16)9-11/h2-4,9,17H,5-8H2,1H3,(H,18,19,20)
InChIKeyJKVFESRCIYQXSV-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.77
Rot. Bonds3

About N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117102304) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117102304
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC NameN-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCSc1nc2c(c(Nc3cccc(F)c3)n1)CCNCC2
InChIInChI=1S/C15H17FN4S/c1-21-15-19-13-6-8-17-7-5-12(13)14(20-15)18-11-4-2-3-10(16)9-11/h2-4,9,17H,5-8H2,1H3,(H,18,19,20)
InChIKeyJKVFESRCIYQXSV-UHFFFAOYSA-N
XLogP2.77
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102184
N-(3-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101821
N-(3-fluorophenyl)-2-[(3Z)-penta-1,3-dien-2-yl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 135170065
N-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101803
4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 3310838
N-(3,4-dichlorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 134113531
2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136965807
N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102330
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102186
N-(3-chlorophenyl)-2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101814
N-(3-methylphenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 160594122
2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965856

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117102304) is N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CSc1nc2c(c(Nc3cccc(F)c3)n1)CCNCC2.
What is the InChIKey of N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is JKVFESRCIYQXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-21-15-19-13-6-8-17-7-5-12(13)14(20-15)18-11-4-2-3-10(16)9-11/h2-4,9,17H,5-8H2,1H3,(H,18,19,20).
What are the key properties of N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 304.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117102304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).