4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C17H17Cl2N7O — CID 165112275

IUPAC4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cccc(Cl)c3Cl)n2)cn1
InChIInChI=1S/C17H17Cl2N7O/c1-2-26-9-11(7-23-26)24-17-22-8-12(15(20)27)16(25-17)21-6-10-4-3-5-13(18)14(10)19/h3-5,7-9H,2,6H2,1H3,(H2,20,27)(H2,21,22,24,25)
InChIKeyATFULIYPYOPGRN-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.45
Rot. Bonds7

About 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112275) has the molecular formula C17H17Cl2N7O and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112275
Molecular FormulaC17H17Cl2N7O
Molecular Weight406.28 g/mol
Exact Mass405.09
IUPAC Name4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cccc(Cl)c3Cl)n2)cn1
InChIInChI=1S/C17H17Cl2N7O/c1-2-26-9-11(7-23-26)24-17-22-8-12(15(20)27)16(25-17)21-6-10-4-3-5-13(18)14(10)19/h3-5,7-9H,2,6H2,1H3,(H2,20,27)(H2,21,22,24,25)
InChIKeyATFULIYPYOPGRN-UHFFFAOYSA-N
XLogP3.45
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-ethylpyrazol-4-yl)amino]-4-(1H-indol-3-ylmethylamino)pyrimidine-5-carboxamide
CID 165112332
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 165112300
2-[(1-ethylpyrazol-4-yl)amino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
CID 165112238
2-[(1-ethylpyrazol-4-yl)amino]-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 165112333
4-(2-chloro-6-methylanilino)-2-[(1-propylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 165112360
2-[(1-ethylpyrazol-4-yl)amino]-4-[(4-hydroxy-3-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 165112296
2-[(1-ethylpyrazol-4-yl)amino]-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidine-5-carboxamide
CID 165112309
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-6-methylphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 155011100
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
2-[(1-methylpyrazol-4-yl)amino]-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carboxamide
CID 154628208
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide
CID 165112363
4-[(4-hydroxyphenyl)methylamino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 154628243

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112275) is 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCc3cccc(Cl)c3Cl)n2)cn1.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is ATFULIYPYOPGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N7O/c1-2-26-9-11(7-23-26)24-17-22-8-12(15(20)27)16(25-17)21-6-10-4-3-5-13(18)14(10)19/h3-5,7-9H,2,6H2,1H3,(H2,20,27)(H2,21,22,24,25).
What are the key properties of 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).