2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine

C18H22ClN5 — CID 162655902

IUPAC2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(Cl)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C18H22ClN5/c1-12-10-17(20-2)24-18(22-12)23-14-5-6-16(19)15(11-14)13-4-3-8-21-9-7-13/h5-7,10-11,21H,3-4,8-9H2,1-2H3,(H2,20,22,23,24)
InChIKeyMFOQRJHECLPWDG-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.99
Rot. Bonds4

About 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine

2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 162655902) has the molecular formula C18H22ClN5 and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID162655902
Molecular FormulaC18H22ClN5
Molecular Weight343.86 g/mol
Exact Mass343.16
IUPAC Name2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(Cl)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C18H22ClN5/c1-12-10-17(20-2)24-18(22-12)23-14-5-6-16(19)15(11-14)13-4-3-8-21-9-7-13/h5-7,10-11,21H,3-4,8-9H2,1-2H3,(H2,20,22,23,24)
InChIKeyMFOQRJHECLPWDG-UHFFFAOYSA-N
XLogP3.99
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (CID 162655902) is 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is CNc1cc(C)nc(Nc2ccc(Cl)c(C3=CCNCCC3)c2)n1.
What is the InChIKey of 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is MFOQRJHECLPWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5/c1-12-10-17(20-2)24-18(22-12)23-14-5-6-16(19)15(11-14)13-4-3-8-21-9-7-13/h5-7,10-11,21H,3-4,8-9H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 343.86 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 162655902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).