N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide

C17H18ClF3N4O3 — CID 137162894

IUPACN-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)c1nc(C(=O)N[C@@](C)(CO)c2ccc(C(F)(F)F)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C17H18ClF3N4O3/c1-16(8-26,10-5-4-9(6-11(10)18)17(19,20)21)24-14(28)12-7-13(27)23-15(22-12)25(2)3/h4-7,26H,8H2,1-3H3,(H,24,28)(H,22,23,27)/t16-/m0/s1
InChIKeyVURLUSKXDGUMBQ-INIZCTEOSA-N
MW418.80 g/mol
LogP2.15
Rot. Bonds5

About N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide

N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137162894) has the molecular formula C17H18ClF3N4O3 and a molecular weight of 418.80 g/mol. Its IUPAC name is N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137162894
Molecular FormulaC17H18ClF3N4O3
Molecular Weight418.80 g/mol
Exact Mass418.10
IUPAC NameN-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)c1nc(C(=O)N[C@@](C)(CO)c2ccc(C(F)(F)F)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C17H18ClF3N4O3/c1-16(8-26,10-5-4-9(6-11(10)18)17(19,20)21)24-14(28)12-7-13(27)23-15(22-12)25(2)3/h4-7,26H,8H2,1-3H3,(H,24,28)(H,22,23,27)/t16-/m0/s1
InChIKeyVURLUSKXDGUMBQ-INIZCTEOSA-N
XLogP2.15
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (CID 137162894) is N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is CN(C)c1nc(C(=O)N[C@@](C)(CO)c2ccc(C(F)(F)F)cc2Cl)cc(=O)[nH]1.
What is the InChIKey of N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is VURLUSKXDGUMBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClF3N4O3/c1-16(8-26,10-5-4-9(6-11(10)18)17(19,20)21)24-14(28)12-7-13(27)23-15(22-12)25(2)3/h4-7,26H,8H2,1-3H3,(H,24,28)(H,22,23,27)/t16-/m0/s1.
What are the key properties of N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 418.80 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137162894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).