4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C22H19Cl2N5O3 — CID 58641651

IUPAC4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3Cl)n2)cc(OC)c1OC
InChIInChI=1S/C22H19Cl2N5O3/c1-30-18-9-13(10-19(31-2)21(18)32-3)27-22-25-7-6-17(28-22)15-11-26-29-20(15)14-5-4-12(23)8-16(14)24/h4-11H,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyILSHRPHEPWIKLB-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.61
Rot. Bonds7

About 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 58641651) has the molecular formula C22H19Cl2N5O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID58641651
Molecular FormulaC22H19Cl2N5O3
Molecular Weight472.33 g/mol
Exact Mass471.09
IUPAC Name4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3Cl)n2)cc(OC)c1OC
InChIInChI=1S/C22H19Cl2N5O3/c1-30-18-9-13(10-19(31-2)21(18)32-3)27-22-25-7-6-17(28-22)15-11-26-29-20(15)14-5-4-12(23)8-16(14)24/h4-11H,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyILSHRPHEPWIKLB-UHFFFAOYSA-N
XLogP5.61
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 9822610
Pyrazolo[1,5-b]pyridazine deriv. 86
CID 6539428
N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 24941243
N4-(1H-indazol-5-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 54583448
N4-(1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 54586329
5-chloro-3-phenyl-N-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-7-amine
CID 134138939
3-phenyl-N-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[5,4-c]pyridin-7-amine
CID 134140759
2-(2-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 46943690
2-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 46943962
3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
CID 11442474
4-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 76322219
3-(4-Chlorophenyl)-1-(3,4,5-trimethoxyphenyl)pyrazolo[5,4-b]pyridine
CID 156017043

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 58641651) is 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3Cl)n2)cc(OC)c1OC.
What is the InChIKey of 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is ILSHRPHEPWIKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O3/c1-30-18-9-13(10-19(31-2)21(18)32-3)27-22-25-7-6-17(28-22)15-11-26-29-20(15)14-5-4-12(23)8-16(14)24/h4-11H,1-3H3,(H,26,29)(H,25,27,28).
What are the key properties of 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 472.33 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 58641651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).