4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one

C15H18N4O — CID 117102417

IUPAC4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESCc1ccccc1Nc1nc(=O)[nH]c2c1CCNCC2
InChIInChI=1S/C15H18N4O/c1-10-4-2-3-5-12(10)17-14-11-6-8-16-9-7-13(11)18-15(20)19-14/h2-5,16H,6-9H2,1H3,(H2,17,18,19,20)
InChIKeyOXRLVNLHPMIKFL-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.51
Rot. Bonds2

About 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one

4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (PubChem CID 117102417) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.

Molecular Properties

Compound Name4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
PubChem CID117102417
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESCc1ccccc1Nc1nc(=O)[nH]c2c1CCNCC2
InChIInChI=1S/C15H18N4O/c1-10-4-2-3-5-12(10)17-14-11-6-8-16-9-7-13(11)18-15(20)19-14/h2-5,16H,6-9H2,1H3,(H2,17,18,19,20)
InChIKeyOXRLVNLHPMIKFL-UHFFFAOYSA-N
XLogP1.51
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The IUPAC name of 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (CID 117102417) is 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.
What is the SMILES notation for 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The canonical SMILES for 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is Cc1ccccc1Nc1nc(=O)[nH]c2c1CCNCC2.
What is the InChIKey of 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The InChIKey is OXRLVNLHPMIKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-10-4-2-3-5-12(10)17-14-11-6-8-16-9-7-13(11)18-15(20)19-14/h2-5,16H,6-9H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one has a molecular weight of 270.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is sourced from PubChem (CID 117102417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).