(2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide

C25H26F2N4O3 — CID 58581640

IUPAC(2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NCCc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H26F2N4O3/c1-3-16(2)24(33)30-21-14-29-23(18-6-10-20(27)11-7-18)31(25(21)34)15-22(32)28-13-12-17-4-8-19(26)9-5-17/h4-11,14,16H,3,12-13,15H2,1-2H3,(H,28,32)(H,30,33)/t16-/m1/s1
InChIKeyCTWGWHCLGVYCCP-MRXNPFEDSA-N
MW468.50 g/mol
LogP3.53
Rot. Bonds9

About (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide

(2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide (PubChem CID 58581640) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide
PubChem CID58581640
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name(2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NCCc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H26F2N4O3/c1-3-16(2)24(33)30-21-14-29-23(18-6-10-20(27)11-7-18)31(25(21)34)15-22(32)28-13-12-17-4-8-19(26)9-5-17/h4-11,14,16H,3,12-13,15H2,1-2H3,(H,28,32)(H,30,33)/t16-/m1/s1
InChIKeyCTWGWHCLGVYCCP-MRXNPFEDSA-N
XLogP3.53
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 9934869
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-methyl-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 10917410
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-ethyl-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 10972679
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10973478
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propylamino)-1,2-dihydropyrazin-1-yl]acetamide
CID 11037772
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(ethylamino)-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl]acetamide
CID 11812211
N-(4-Carbamimidoyl-benzyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 10273521
2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
{6-Oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid 2,2,2-trifluoro-ethyl ester
CID 10075424
(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 10339033
2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-(1-benzyl-3,3,3-trifluoro-2-oxo-propyl)-acetamide
CID 10479280

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide (CID 58581640) is (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NCCc2ccc(F)cc2)c1=O.
What is the InChIKey of (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The InChIKey is CTWGWHCLGVYCCP-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-3-16(2)24(33)30-21-14-29-23(18-6-10-20(27)11-7-18)31(25(21)34)15-22(32)28-13-12-17-4-8-19(26)9-5-17/h4-11,14,16H,3,12-13,15H2,1-2H3,(H,28,32)(H,30,33)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide?
(2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide has a molecular weight of 468.50 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-methylbutanamide is sourced from PubChem (CID 58581640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).