methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate

C16H12ClN7O2 — CID 155678882

IUPACmethyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cn[nH]c2-c2nc3ccccc3[nH]2)nc(Cl)n1
InChIInChI=1S/C16H12ClN7O2/c1-26-15(25)10-6-12(23-16(17)22-10)19-11-7-18-24-13(11)14-20-8-4-2-3-5-9(8)21-14/h2-7H,1H3,(H,18,24)(H,20,21)(H,19,22,23)
InChIKeyGOTPPYQMFUBDOX-UHFFFAOYSA-N
MW369.77 g/mol
LogP2.93
Rot. Bonds4

About methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate

methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate (PubChem CID 155678882) has the molecular formula C16H12ClN7O2 and a molecular weight of 369.77 g/mol. Its IUPAC name is methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate
PubChem CID155678882
Molecular FormulaC16H12ClN7O2
Molecular Weight369.77 g/mol
Exact Mass369.07
IUPAC Namemethyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cn[nH]c2-c2nc3ccccc3[nH]2)nc(Cl)n1
InChIInChI=1S/C16H12ClN7O2/c1-26-15(25)10-6-12(23-16(17)22-10)19-11-7-18-24-13(11)14-20-8-4-2-3-5-9(8)21-14/h2-7H,1H3,(H,18,24)(H,20,21)(H,19,22,23)
InChIKeyGOTPPYQMFUBDOX-UHFFFAOYSA-N
XLogP2.93
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 5-(1H-pyrazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866181
ethyl 1-(1H-benzimidazol-2-yl)-5-(4-morpholinylmethyl)-1H-pyrazole-4-carboxylate
CID 28784723
ethyl 2-[1-(5-fluoro-2-pyridinyl)ethylamino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate
CID 59627007
ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate
CID 91365623
Ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazole-3-carboxylate
CID 139300185
Ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015014
1-[1-(Difluoromethyl)benzimidazol-2-yl]ethyl 1-phenylpyrazole-3-carboxylate
CID 55668825
methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 70764081
ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate
CID 75404020
methyl 4-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 96401913
methyl 4-[[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 96401914
(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate
CID 166183197

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate (CID 155678882) is methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate is COC(=O)c1cc(Nc2cn[nH]c2-c2nc3ccccc3[nH]2)nc(Cl)n1.
What is the InChIKey of methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate?
The InChIKey is GOTPPYQMFUBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN7O2/c1-26-15(25)10-6-12(23-16(17)22-10)19-11-7-18-24-13(11)14-20-8-4-2-3-5-9(8)21-14/h2-7H,1H3,(H,18,24)(H,20,21)(H,19,22,23).
What are the key properties of methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate?
methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate has a molecular weight of 369.77 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 155678882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).