2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H18N6OS — CID 50977974

IUPAC2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3noc(-c4cccs4)n3)n1)CCNCC2
InChIInChI=1S/C16H18N6OS/c1-10-19-12-5-7-17-6-4-11(12)15(20-10)18-9-14-21-16(23-22-14)13-3-2-8-24-13/h2-3,8,17H,4-7,9H2,1H3,(H,18,19,20)
InChIKeyHYYIRWTUDFBKAD-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 50977974) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID50977974
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3noc(-c4cccs4)n3)n1)CCNCC2
InChIInChI=1S/C16H18N6OS/c1-10-19-12-5-7-17-6-4-11(12)15(20-10)18-9-14-21-16(23-22-14)13-3-2-8-24-13/h2-3,8,17H,4-7,9H2,1H3,(H,18,19,20)
InChIKeyHYYIRWTUDFBKAD-UHFFFAOYSA-N
XLogP2.20
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154886848
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154888904
N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56892905
4-fluoro-N-[2-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 1133765
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 70746856
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
CID 131907211
2-methyl-N-thiophen-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145244
2-methyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70747193
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 74233190
2-(2,6-dimethylanilino)-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 131894083
3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79791998
2-ethyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrimidine-5-carboxamide
CID 50964431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 50977974) is 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCc3noc(-c4cccs4)n3)n1)CCNCC2.
What is the InChIKey of 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is HYYIRWTUDFBKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-10-19-12-5-7-17-6-4-11(12)15(20-10)18-9-14-21-16(23-22-14)13-3-2-8-24-13/h2-3,8,17H,4-7,9H2,1H3,(H,18,19,20).
What are the key properties of 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 342.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50977974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).