4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C18H21ClN4O — CID 134792425

IUPAC4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C18H21ClN4O/c1-12-20-16-9-11-23(18(24)22(2)3)10-8-15(16)17(21-12)13-4-6-14(19)7-5-13/h4-7H,8-11H2,1-3H3
InChIKeyCZYHZEAALWTUNE-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.19
Rot. Bonds1

About 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 134792425) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID134792425
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C18H21ClN4O/c1-12-20-16-9-11-23(18(24)22(2)3)10-8-15(16)17(21-12)13-4-6-14(19)7-5-13/h4-7H,8-11H2,1-3H3
InChIKeyCZYHZEAALWTUNE-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 134792425) is 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)N(C)C)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is CZYHZEAALWTUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12-20-16-9-11-23(18(24)22(2)3)10-8-15(16)17(21-12)13-4-6-14(19)7-5-13/h4-7H,8-11H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 344.85 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 134792425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).