2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

C23H21ClF3N5O3 — CID 59841815

IUPAC2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H21ClF3N5O3/c1-14(28)20(33)29-11-12-35-22(34)32(18-7-5-16(6-8-18)23(25,26)27)21-30-10-9-19(31-21)15-3-2-4-17(24)13-15/h2-10,13-14H,11-12,28H2,1H3,(H,29,33)
InChIKeyQVKGXWZEXPUJMY-UHFFFAOYSA-N
MW507.90 g/mol
LogP4.55
Rot. Bonds7

About 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 59841815) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID59841815
Molecular FormulaC23H21ClF3N5O3
Molecular Weight507.90 g/mol
Exact Mass507.13
IUPAC Name2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H21ClF3N5O3/c1-14(28)20(33)29-11-12-35-22(34)32(18-7-5-16(6-8-18)23(25,26)27)21-30-10-9-19(31-21)15-3-2-4-17(24)13-15/h2-10,13-14H,11-12,28H2,1H3,(H,29,33)
InChIKeyQVKGXWZEXPUJMY-UHFFFAOYSA-N
XLogP4.55
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 11164978
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CID 44413058
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CID 56663172
(2R)-2-amino-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 57991398
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CID 57991473
(4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490064
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CID 89795088
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645268
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645272
2-[2-(3-chlorophenyl)-4-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580550
2-[2-(3-chloro-4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580871
methyl N-[(12E,15S)-15-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 155523007

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 59841815) is 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is CC(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is QVKGXWZEXPUJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c1-14(28)20(33)29-11-12-35-22(34)32(18-7-5-16(6-8-18)23(25,26)27)21-30-10-9-19(31-21)15-3-2-4-17(24)13-15/h2-10,13-14H,11-12,28H2,1H3,(H,29,33).
What are the key properties of 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 507.90 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59841815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).