[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride

C31H36Cl3N7O2 — CID 167707556

IUPAC[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CN.Cc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)N1CC(OC(C)C)C1.Cl
InChIInChI=1S/C19H23ClN4O2.C12H12ClN3.ClH/c1-12(2)26-16-9-24(10-16)19(25)21-8-15-5-4-14(6-13(15)3)17-7-18(20)23-11-22-17;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11;/h4-7,11-12,16H,8-10H2,1-3H3,(H,21,25);2-5,7H,6,14H2,1H3;1H
InChIKeySAFWYOAKQKOETA-UHFFFAOYSA-N
MW645.04 g/mol
LogP6.41
Rot. Bonds7

About [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride

[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride (PubChem CID 167707556) has the molecular formula C31H36Cl3N7O2 and a molecular weight of 645.04 g/mol. Its IUPAC name is [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride
PubChem CID167707556
Molecular FormulaC31H36Cl3N7O2
Molecular Weight645.04 g/mol
Exact Mass643.20
IUPAC Name[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CN.Cc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)N1CC(OC(C)C)C1.Cl
InChIInChI=1S/C19H23ClN4O2.C12H12ClN3.ClH/c1-12(2)26-16-9-24(10-16)19(25)21-8-15-5-4-14(6-13(15)3)17-7-18(20)23-11-22-17;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11;/h4-7,11-12,16H,8-10H2,1-3H3,(H,21,25);2-5,7H,6,14H2,1H3;1H
InChIKeySAFWYOAKQKOETA-UHFFFAOYSA-N
XLogP6.41
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.04
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139264
N-[[4-[2-[[1-[(3-fluoro-1-methylpiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 123669856
N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 123797815
N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 147050662
(2S,6R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 153626052
(2R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide
CID 153626067
N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide
CID 153626069
(2S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide
CID 153626087
N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide
CID 175135908
tert-Butyl 4-(6-chloropyrimidin-4-yl)-2-methylbenzylcarbamate
CID 92042987
N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139149
N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139371

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride?
The IUPAC name of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride (CID 167707556) is [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride.
What is the SMILES notation for [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride?
The canonical SMILES for [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride is Cc1cc(-c2cc(Cl)ncn2)ccc1CN.Cc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)N1CC(OC(C)C)C1.Cl.
What is the InChIKey of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride?
The InChIKey is SAFWYOAKQKOETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2.C12H12ClN3.ClH/c1-12(2)26-16-9-24(10-16)19(25)21-8-15-5-4-14(6-13(15)3)17-7-18(20)23-11-22-17;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11;/h4-7,11-12,16H,8-10H2,1-3H3,(H,21,25);2-5,7H,6,14H2,1H3;1H.
What are the key properties of [4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride?
[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride has a molecular weight of 645.04 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 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;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 167707556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).