(2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

C24H25F2N5O3 — CID 25109804

IUPAC(2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NCCc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H25F2N5O3/c1-15(27-2)23(33)30-20-13-29-22(17-5-9-19(26)10-6-17)31(24(20)34)14-21(32)28-12-11-16-3-7-18(25)8-4-16/h3-10,13,15,27H,11-12,14H2,1-2H3,(H,28,32)(H,30,33)/t15-/m0/s1
InChIKeyBLPILKXYBUZNJE-HNNXBMFYSA-N
MW469.49 g/mol
LogP2.09
Rot. Bonds9

About (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

(2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 25109804) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID25109804
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name(2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NCCc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H25F2N5O3/c1-15(27-2)23(33)30-20-13-29-22(17-5-9-19(26)10-6-17)31(24(20)34)14-21(32)28-12-11-16-3-7-18(25)8-4-16/h3-10,13,15,27H,11-12,14H2,1-2H3,(H,28,32)(H,30,33)/t15-/m0/s1
InChIKeyBLPILKXYBUZNJE-HNNXBMFYSA-N
XLogP2.09
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
2-{3-[(4-aminobutyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11049137
2-[(dimethylamino)(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxypyrimidine-4-carboxamide
CID 135446276
2-imino-10-methyl-5-oxo-1-phenethyl-N-(1-phenylethyl)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 5221469
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-3-(pentan-2-ylamino)-6-phenyl-1,2-dihydropyrazin-1-yl]acetamide
CID 10983680
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-en-1-ylamino)-1,2-dihydropyrazin-1-yl]acetamide
CID 11037740
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-(hexan-2-ylamino)-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl]acetamide
CID 11081543
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)-1,2-dihydropyrazin-1-yl]acetamide
CID 11123270

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (CID 25109804) is (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NCCc2ccc(F)cc2)c1=O.
What is the InChIKey of (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is BLPILKXYBUZNJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-15(27-2)23(33)30-20-13-29-22(17-5-9-19(26)10-6-17)31(24(20)34)14-21(32)28-12-11-16-3-7-18(25)8-4-16/h3-10,13,15,27H,11-12,14H2,1-2H3,(H,28,32)(H,30,33)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
(2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 469.49 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenyl)-1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25109804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).