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

C23H22ClF3N4O3 — CID 68525748

IUPAC2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(OCCNCCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H22ClF3N4O3/c24-18-4-1-3-16(15-18)20-9-11-29-21(30-20)31(22(33)34-14-12-28-10-2-13-32)19-7-5-17(6-8-19)23(25,26)27/h1,3-9,11,15,28,32H,2,10,12-14H2
InChIKeyKQANWHMAHPDEAS-UHFFFAOYSA-N
MW494.90 g/mol
LogP5.06
Rot. Bonds9

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

2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 68525748) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID68525748
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(OCCNCCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H22ClF3N4O3/c24-18-4-1-3-16(15-18)20-9-11-29-21(30-20)31(22(33)34-14-12-28-10-2-13-32)19-7-5-17(6-8-19)23(25,26)27/h1,3-9,11,15,28,32H,2,10,12-14H2
InChIKeyKQANWHMAHPDEAS-UHFFFAOYSA-N
XLogP5.06
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 55.06
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

1-[1-(3-Chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973100
1-[1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89794864
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795096
3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44413058
1-[1-(3-Chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71728187
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one
CID 84973098
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
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645281
2-[[5-(3-Chlorophenyl)-4-phenylpyrimidin-2-yl]amino]ethanol
CID 134147069
3-[[5-(3-Chlorophenyl)-4-phenylpyrimidin-2-yl]amino]propan-1-ol
CID 134152268
1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
CID 84973101

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 68525748) is 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is O=C(OCCNCCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is KQANWHMAHPDEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c24-18-4-1-3-16(15-18)20-9-11-29-21(30-20)31(22(33)34-14-12-28-10-2-13-32)19-7-5-17(6-8-19)23(25,26)27/h1,3-9,11,15,28,32H,2,10,12-14H2.
What are the key properties of 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 494.90 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 68525748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).