(4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide

C18H22F3N5O2 — CID 26182031

IUPAC(4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCCN1CCN(C2=N[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC(=O)N2)CC1
InChIInChI=1S/C18H22F3N5O2/c1-2-25-6-8-26(9-7-25)17-23-14(11-15(27)24-17)16(28)22-13-5-3-4-12(10-13)18(19,20)21/h3-5,10,14H,2,6-9,11H2,1H3,(H,22,28)(H,23,24,27)/t14-/m0/s1
InChIKeyZLPHOGMIYAWPHY-AWEZNQCLSA-N
MW397.40 g/mol
LogP1.53
Rot. Bonds3

About (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 26182031) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID26182031
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name(4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCCN1CCN(C2=N[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC(=O)N2)CC1
InChIInChI=1S/C18H22F3N5O2/c1-2-25-6-8-26(9-7-25)17-23-14(11-15(27)24-17)16(28)22-13-5-3-4-12(10-13)18(19,20)21/h3-5,10,14H,2,6-9,11H2,1H3,(H,22,28)(H,23,24,27)/t14-/m0/s1
InChIKeyZLPHOGMIYAWPHY-AWEZNQCLSA-N
XLogP1.53
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 26182031) is (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide is CCN1CCN(C2=N[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC(=O)N2)CC1.
What is the InChIKey of (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is ZLPHOGMIYAWPHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-2-25-6-8-26(9-7-25)17-23-14(11-15(27)24-17)16(28)22-13-5-3-4-12(10-13)18(19,20)21/h3-5,10,14H,2,6-9,11H2,1H3,(H,22,28)(H,23,24,27)/t14-/m0/s1.
What are the key properties of (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 26182031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).