4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate

C40H37Cl3F2N8O4 — CID 159290702

IUPAC4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.COC(=O)c1cnccc1N.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C20H18ClFN4O2.C13H11Cl2FN2.C7H8N2O2/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;1-7(2)10-6-17-13(18-12(10)15)9-5-8(14)3-4-11(9)16;1-11-7(10)5-4-9-3-2-6(5)8/h4-11H,1-3H3,(H,23,24,25,26);3-7H,1-2H3;2-4H,1H3,(H2,8,9)
InChIKeyLABSKOAAJRREST-UHFFFAOYSA-N
MW838.14 g/mol
LogP10.15
Rot. Bonds8

About 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate

4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 159290702) has the molecular formula C40H37Cl3F2N8O4 and a molecular weight of 838.14 g/mol. Its IUPAC name is 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID159290702
Molecular FormulaC40H37Cl3F2N8O4
Molecular Weight838.14 g/mol
Exact Mass836.20
IUPAC Name4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.COC(=O)c1cnccc1N.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C20H18ClFN4O2.C13H11Cl2FN2.C7H8N2O2/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;1-7(2)10-6-17-13(18-12(10)15)9-5-8(14)3-4-11(9)16;1-11-7(10)5-4-9-3-2-6(5)8/h4-11H,1-3H3,(H,23,24,25,26);3-7H,1-2H3;2-4H,1H3,(H2,8,9)
InChIKeyLABSKOAAJRREST-UHFFFAOYSA-N
XLogP10.15
TPSA167.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.14
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
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Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
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CID 118211146
Methyl 4-[[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856229
Ethyl 4-[[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856490
3-Pyridinecarboxylic acid, 4-[[2-(5-chloro-2-fluorophenyl)-7-[methyl(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-4-yl]amino]-
CID 11856491
3-Pyridinecarboxylic acid, 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-
CID 11856492
Methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11989324
Ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11527270
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572
Ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
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ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11570511

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 159290702) is 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.COC(=O)c1cnccc1N.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C.
What is the InChIKey of 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is LABSKOAAJRREST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2.C13H11Cl2FN2.C7H8N2O2/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;1-7(2)10-6-17-13(18-12(10)15)9-5-8(14)3-4-11(9)16;1-11-7(10)5-4-9-3-2-6(5)8/h4-11H,1-3H3,(H,23,24,25,26);3-7H,1-2H3;2-4H,1H3,(H2,8,9).
What are the key properties of 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 838.14 g/mol, XLogP of 10.15, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 159290702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).