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

C19H24N4O — CID 97410102

IUPAC2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
SMILESCc1ccc(Nc2ncnc3c2CCN(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C19H24N4O/c1-13(2)19(24)23-10-8-16-17(9-11-23)20-12-21-18(16)22-15-6-4-14(3)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyPTSXUOLTMYIMSH-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.11
Rot. Bonds3

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

2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one (PubChem CID 97410102) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
PubChem CID97410102
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
SMILESCc1ccc(Nc2ncnc3c2CCN(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C19H24N4O/c1-13(2)19(24)23-10-8-16-17(9-11-23)20-12-21-18(16)22-15-6-4-14(3)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyPTSXUOLTMYIMSH-UHFFFAOYSA-N
XLogP3.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one (CID 97410102) is 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one is Cc1ccc(Nc2ncnc3c2CCN(C(=O)C(C)C)CC3)cc1.
What is the InChIKey of 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
The InChIKey is PTSXUOLTMYIMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-13(2)19(24)23-10-8-16-17(9-11-23)20-12-21-18(16)22-15-6-4-14(3)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,21,22).
What are the key properties of 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one has a molecular weight of 324.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one is sourced from PubChem (CID 97410102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).