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

C39H35Cl3F2N8O4 — CID 158129749

IUPAC4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CCc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)OC.COC(=O)c1cnccc1N
InChIInChI=1S/C19H16ClFN4O2.C13H11Cl2FN2.C7H8N2O2/c1-3-11-9-23-18(13-8-12(20)4-5-15(13)21)25-17(11)24-16-6-7-22-10-14(16)19(26)27-2;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/h4-10H,3H2,1-2H3,(H,22,23,24,25);3-7H,1-2H3;2-4H,1H3,(H2,8,9)
InChIKeyFSPWFNZQZWQYIS-UHFFFAOYSA-N
MW824.12 g/mol
LogP9.59
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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 158129749) has the molecular formula C39H35Cl3F2N8O4 and a molecular weight of 824.12 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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID158129749
Molecular FormulaC39H35Cl3F2N8O4
Molecular Weight824.12 g/mol
Exact Mass822.18
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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CCc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)OC.COC(=O)c1cnccc1N
InChIInChI=1S/C19H16ClFN4O2.C13H11Cl2FN2.C7H8N2O2/c1-3-11-9-23-18(13-8-12(20)4-5-15(13)21)25-17(11)24-16-6-7-22-10-14(16)19(26)27-2;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/h4-10H,3H2,1-2H3,(H,22,23,24,25);3-7H,1-2H3;2-4H,1H3,(H2,8,9)
InChIKeyFSPWFNZQZWQYIS-UHFFFAOYSA-N
XLogP9.59
TPSA167.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.12
LogP ≤ 59.59
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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 158129749) 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-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CCc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)OC.COC(=O)c1cnccc1N.
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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is FSPWFNZQZWQYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2.C13H11Cl2FN2.C7H8N2O2/c1-3-11-9-23-18(13-8-12(20)4-5-15(13)21)25-17(11)24-16-6-7-22-10-14(16)19(26)27-2;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/h4-10H,3H2,1-2H3,(H,22,23,24,25);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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 824.12 g/mol, XLogP of 9.59, 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-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 158129749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).