[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride

C32H37Cl3N6O2 — CID 161471531

IUPAC[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2cc(Cl)ncn2)ccc1CN.Cl
InChIInChI=1S/C20H24ClN3O2.C12H12ClN3.ClH/c1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11;/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3;2-5,7H,6,14H2,1H3;1H
InChIKeyUVMFQFYKJLZRQZ-UHFFFAOYSA-N
MW644.05 g/mol
LogP6.66
Rot. Bonds8

About [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride

[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride (PubChem CID 161471531) has the molecular formula C32H37Cl3N6O2 and a molecular weight of 644.05 g/mol. Its IUPAC name is [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride
PubChem CID161471531
Molecular FormulaC32H37Cl3N6O2
Molecular Weight644.05 g/mol
Exact Mass642.20
IUPAC Name[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2cc(Cl)ncn2)ccc1CN.Cl
InChIInChI=1S/C20H24ClN3O2.C12H12ClN3.ClH/c1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11;/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3;2-5,7H,6,14H2,1H3;1H
InChIKeyUVMFQFYKJLZRQZ-UHFFFAOYSA-N
XLogP6.66
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.05
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 46208029
(2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 46208030
2-[3-[6-[2-(2,4-Dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 57636152
(2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 67367065
2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 67367067
2-[3-(6-chloro-3-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 75148495
8-[2-(Azetidin-3-yloxy)ethyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 90466034
6-[2-Chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)-8-[2-(1-methylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
CID 117833259
8-[2-(Azetidin-3-yloxy)ethyl]-2-(ethylamino)-6-[2-methyl-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 117833476
8-[2-(Azetidin-3-yloxy)ethyl]-2-methyl-6-[2-methyl-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 117836848
8-[2-(Azetidin-3-yloxy)ethyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-methylpyrido[2,3-d]pyrimidin-7-one
CID 117836858
6-[2-Chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-methyl-8-[2-(1-methylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
CID 117836961

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride (CID 161471531) is [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride is Cc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2cc(Cl)ncn2)ccc1CN.Cl.
What is the InChIKey of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride?
The InChIKey is UVMFQFYKJLZRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2.C12H12ClN3.ClH/c1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11;/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3;2-5,7H,6,14H2,1H3;1H.
What are the key properties of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride?
[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 644.05 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 161471531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).