4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C31H33ClN8 — CID 157409600

IUPAC4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(Cl)nc(N)n2)c1C.Cc1cccc(-c2cc(NCCc3ccncc3)nc(N)n2)c1C
InChIInChI=1S/C19H21N5.C12H12ClN3/c1-13-4-3-5-16(14(13)2)17-12-18(24-19(20)23-17)22-11-8-15-6-9-21-10-7-15;1-7-4-3-5-9(8(7)2)10-6-11(13)16-12(14)15-10/h3-7,9-10,12H,8,11H2,1-2H3,(H3,20,22,23,24);3-6H,1-2H3,(H2,14,15,16)
InChIKeyBOCTXMVHFLLWFB-UHFFFAOYSA-N
MW553.11 g/mol
LogP6.39
Rot. Bonds6

About 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 157409600) has the molecular formula C31H33ClN8 and a molecular weight of 553.11 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID157409600
Molecular FormulaC31H33ClN8
Molecular Weight553.11 g/mol
Exact Mass552.25
IUPAC Name4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(Cl)nc(N)n2)c1C.Cc1cccc(-c2cc(NCCc3ccncc3)nc(N)n2)c1C
InChIInChI=1S/C19H21N5.C12H12ClN3/c1-13-4-3-5-16(14(13)2)17-12-18(24-19(20)23-17)22-11-8-15-6-9-21-10-7-15;1-7-4-3-5-9(8(7)2)10-6-11(13)16-12(14)15-10/h3-7,9-10,12H,8,11H2,1-2H3,(H3,20,22,23,24);3-6H,1-2H3,(H2,14,15,16)
InChIKeyBOCTXMVHFLLWFB-UHFFFAOYSA-N
XLogP6.39
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide
CID 118568219
4-chloro-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 158502537
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
N-[amino-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methyl]hydroxylamine
CID 118567910
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286
N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 90189505
6-(2,3-dimethylphenyl)-4-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 90189739
2,2-dimethylpropyl N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate
CID 118559536

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 157409600) is 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is Cc1cccc(-c2cc(Cl)nc(N)n2)c1C.Cc1cccc(-c2cc(NCCc3ccncc3)nc(N)n2)c1C.
What is the InChIKey of 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is BOCTXMVHFLLWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5.C12H12ClN3/c1-13-4-3-5-16(14(13)2)17-12-18(24-19(20)23-17)22-11-8-15-6-9-21-10-7-15;1-7-4-3-5-9(8(7)2)10-6-11(13)16-12(14)15-10/h3-7,9-10,12H,8,11H2,1-2H3,(H3,20,22,23,24);3-6H,1-2H3,(H2,14,15,16).
What are the key properties of 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 553.11 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157409600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).