ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate

C28H30FN5O3 — CID 59712156

IUPACethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(N(Cc2ccc(OC)cc2)c2ccnn2C)nc1C(C)C
InChIInChI=1S/C28H30FN5O3/c1-6-37-27(35)24-25(18(2)3)31-28(32-26(24)20-9-11-21(29)12-10-20)34(23-15-16-30-33(23)4)17-19-7-13-22(36-5)14-8-19/h7-16,18H,6,17H2,1-5H3
InChIKeyGQEOORSVVVCHPZ-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.66
Rot. Bonds9

About ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 59712156) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID59712156
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(N(Cc2ccc(OC)cc2)c2ccnn2C)nc1C(C)C
InChIInChI=1S/C28H30FN5O3/c1-6-37-27(35)24-25(18(2)3)31-28(32-26(24)20-9-11-21(29)12-10-20)34(23-15-16-30-33(23)4)17-19-7-13-22(36-5)14-8-19/h7-16,18H,6,17H2,1-5H3
InChIKeyGQEOORSVVVCHPZ-UHFFFAOYSA-N
XLogP5.66
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate (CID 59712156) is ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)nc(N(Cc2ccc(OC)cc2)c2ccnn2C)nc1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is GQEOORSVVVCHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-6-37-27(35)24-25(18(2)3)31-28(32-26(24)20-9-11-21(29)12-10-20)34(23-15-16-30-33(23)4)17-19-7-13-22(36-5)14-8-19/h7-16,18H,6,17H2,1-5H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 59712156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).