2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C17H24N4OS — CID 50963532

IUPAC2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(Cc1nc(C(C)C)cs1)CC2
InChIInChI=1S/C17H24N4OS/c1-11(2)15-10-23-16(19-15)9-21-7-5-13-14(6-8-21)18-12(3)20(4)17(13)22/h10-11H,5-9H2,1-4H3
InChIKeyCDUZPLQDKXAEAV-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.27
Rot. Bonds3

About 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50963532) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50963532
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(Cc1nc(C(C)C)cs1)CC2
InChIInChI=1S/C17H24N4OS/c1-11(2)15-10-23-16(19-15)9-21-7-5-13-14(6-8-21)18-12(3)20(4)17(13)22/h10-11H,5-9H2,1-4H3
InChIKeyCDUZPLQDKXAEAV-UHFFFAOYSA-N
XLogP2.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50963532) is 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(Cc1nc(C(C)C)cs1)CC2.
What is the InChIKey of 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is CDUZPLQDKXAEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-11(2)15-10-23-16(19-15)9-21-7-5-13-14(6-8-21)18-12(3)20(4)17(13)22/h10-11H,5-9H2,1-4H3.
What are the key properties of 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 332.47 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50963532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).