7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H23N3OS — CID 136816250

IUPAC7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1ccc(CN2CCc3nc(C(C)C)[nH]c(=O)c3CC2)s1
InChIInChI=1S/C17H23N3OS/c1-11(2)16-18-15-7-9-20(8-6-14(15)17(21)19-16)10-13-5-4-12(3)22-13/h4-5,11H,6-10H2,1-3H3,(H,18,19,21)
InChIKeyMIZUKDJMLBTXMT-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.86
Rot. Bonds3

About 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136816250) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136816250
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1ccc(CN2CCc3nc(C(C)C)[nH]c(=O)c3CC2)s1
InChIInChI=1S/C17H23N3OS/c1-11(2)16-18-15-7-9-20(8-6-14(15)17(21)19-16)10-13-5-4-12(3)22-13/h4-5,11H,6-10H2,1-3H3,(H,18,19,21)
InChIKeyMIZUKDJMLBTXMT-UHFFFAOYSA-N
XLogP2.86
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136816250) is 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1ccc(CN2CCc3nc(C(C)C)[nH]c(=O)c3CC2)s1.
What is the InChIKey of 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is MIZUKDJMLBTXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(2)16-18-15-7-9-20(8-6-14(15)17(21)19-16)10-13-5-4-12(3)22-13/h4-5,11H,6-10H2,1-3H3,(H,18,19,21).
What are the key properties of 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 317.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136816250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).