N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C16H17F3N4O3 — CID 167830705

IUPACN-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESNCc1ncc(NC(=O)CCc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N4O.C2HF3O2/c15-8-13-16-9-12(10-17-13)18-14(19)7-6-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,9-10H,6-8,15H2,(H,18,19);(H,6,7)
InChIKeyQHVZNAZCJTVQPV-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.14
Rot. Bonds5

About N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 167830705) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID167830705
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC NameN-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESNCc1ncc(NC(=O)CCc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N4O.C2HF3O2/c15-8-13-16-9-12(10-17-13)18-14(19)7-6-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,9-10H,6-8,15H2,(H,18,19);(H,6,7)
InChIKeyQHVZNAZCJTVQPV-UHFFFAOYSA-N
XLogP2.14
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167945350
3-phenyl-N-[5-(2-phenylethylamino)-2-pyridinyl]propanamide
CID 113028011
N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 117076402
N-(6-anilino-3-pyridinyl)-3-phenylpropanamide
CID 113016040
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
2,2-dimethylpropane;3-phenyl-N-quinolin-3-ylpropanamide
CID 91168668
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-(6-fluoro-3-pyridinyl)-4-phenylbutanamide
CID 103789587
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-[6-(2-methylanilino)-3-pyridinyl]-3-phenylpropanamide
CID 113016114

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 167830705) is N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is NCc1ncc(NC(=O)CCc2ccccc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is QHVZNAZCJTVQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O.C2HF3O2/c15-8-13-16-9-12(10-17-13)18-14(19)7-6-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,9-10H,6-8,15H2,(H,18,19);(H,6,7).
What are the key properties of N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 370.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167830705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).