(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid

C23H24FN5O3S — CID 100571301

IUPAC(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@@H](CC(=O)O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H24FN5O3S/c1-3-32-18-10-8-17(9-11-18)26-20-12-14(2)25-22(28-20)29-23(33)27-19(13-21(30)31)15-4-6-16(24)7-5-15/h4-12,19H,3,13H2,1-2H3,(H,30,31)(H3,25,26,27,28,29,33)/t19-/m0/s1
InChIKeyGDPXLBXVGWBHIF-IBGZPJMESA-N
MW469.54 g/mol
LogP4.57
Rot. Bonds9

About (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid

(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 100571301) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
PubChem CID100571301
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@@H](CC(=O)O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H24FN5O3S/c1-3-32-18-10-8-17(9-11-18)26-20-12-14(2)25-22(28-20)29-23(33)27-19(13-21(30)31)15-4-6-16(24)7-5-15/h4-12,19H,3,13H2,1-2H3,(H,30,31)(H3,25,26,27,28,29,33)/t19-/m0/s1
InChIKeyGDPXLBXVGWBHIF-IBGZPJMESA-N
XLogP4.57
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133203178
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
CID 100564852
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea
CID 100565336
1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100564966
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
CID 100565275
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100565983
6-N-(4-ethoxyphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877881
4-N-(4-ethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908783
3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203234
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid (CID 100571301) is (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid is CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@@H](CC(=O)O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is GDPXLBXVGWBHIF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-3-32-18-10-8-17(9-11-18)26-20-12-14(2)25-22(28-20)29-23(33)27-19(13-21(30)31)15-4-6-16(24)7-5-15/h4-12,19H,3,13H2,1-2H3,(H,30,31)(H3,25,26,27,28,29,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid?
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 100571301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).