N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide

C17H15F3N4O3 — CID 163254673

IUPACN-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESC#CCn1c(=O)[nH]c(N)c(NC(=O)CCc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C17H15F3N4O3/c1-2-9-24-15(26)13(14(21)23-16(24)27)22-12(25)8-5-10-3-6-11(7-4-10)17(18,19)20/h1,3-4,6-7H,5,8-9,21H2,(H,22,25)(H,23,27)
InChIKeyQTPWCXXPOMYWHF-UHFFFAOYSA-N
MW380.33 g/mol
LogP1.34
Rot. Bonds5

About N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide

N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 163254673) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID163254673
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC NameN-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESC#CCn1c(=O)[nH]c(N)c(NC(=O)CCc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C17H15F3N4O3/c1-2-9-24-15(26)13(14(21)23-16(24)27)22-12(25)8-5-10-3-6-11(7-4-10)17(18,19)20/h1,3-4,6-7H,5,8-9,21H2,(H,22,25)(H,23,27)
InChIKeyQTPWCXXPOMYWHF-UHFFFAOYSA-N
XLogP1.34
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 45118928
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 110390501
N-[3-(2-oxopiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806485
3-(4-aminophenyl)-N-(2,6-dichlorophenyl)propanamide
CID 28713241
3-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 88549049
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 86897509
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
3-(4-tert-butylphenyl)-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanamide
CID 17466693
N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111484990
N-(2-amino-6-chlorophenyl)-3-phenylpropanamide
CID 62084084
3-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 130474104

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 163254673) is N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide is C#CCn1c(=O)[nH]c(N)c(NC(=O)CCc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is QTPWCXXPOMYWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-2-9-24-15(26)13(14(21)23-16(24)27)22-12(25)8-5-10-3-6-11(7-4-10)17(18,19)20/h1,3-4,6-7H,5,8-9,21H2,(H,22,25)(H,23,27).
What are the key properties of N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 380.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-3-prop-2-ynyl-1H-pyrimidin-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 163254673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).