methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C25H27FN4O4 — CID 38455480

IUPACmethyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN(C)CC(=O)Nc2ccc(F)cc2)N(C2CC2)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C25H27FN4O4/c1-29(15-21(31)27-18-10-8-17(26)9-11-18)14-20-22(24(32)34-2)23(16-6-4-3-5-7-16)28-25(33)30(20)19-12-13-19/h3-11,19,23H,12-15H2,1-2H3,(H,27,31)(H,28,33)/t23-/m0/s1
InChIKeyJRCAGTLRBUOBCC-QHCPKHFHSA-N
MW466.51 g/mol
LogP3.05
Rot. Bonds8

About methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 38455480) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID38455480
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Namemethyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN(C)CC(=O)Nc2ccc(F)cc2)N(C2CC2)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C25H27FN4O4/c1-29(15-21(31)27-18-10-8-17(26)9-11-18)14-20-22(24(32)34-2)23(16-6-4-3-5-7-16)28-25(33)30(20)19-12-13-19/h3-11,19,23H,12-15H2,1-2H3,(H,27,31)(H,28,33)/t23-/m0/s1
InChIKeyJRCAGTLRBUOBCC-QHCPKHFHSA-N
XLogP3.05
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 38455480) is methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN(C)CC(=O)Nc2ccc(F)cc2)N(C2CC2)C(=O)N[C@H]1c1ccccc1.
What is the InChIKey of methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JRCAGTLRBUOBCC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-29(15-21(31)27-18-10-8-17(26)9-11-18)14-20-22(24(32)34-2)23(16-6-4-3-5-7-16)28-25(33)30(20)19-12-13-19/h3-11,19,23H,12-15H2,1-2H3,(H,27,31)(H,28,33)/t23-/m0/s1.
What are the key properties of methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 38455480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).