N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

C14H22F3N5 — CID 52678059

IUPACN-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCN([C@@H](C)CNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H22F3N5/c1-3-21-6-8-22(9-7-21)11(2)10-19-13-18-5-4-12(20-13)14(15,16)17/h4-5,11H,3,6-10H2,1-2H3,(H,18,19,20)/t11-/m0/s1
InChIKeyQSJKSHCUOGGCSB-NSHDSACASA-N
MW317.36 g/mol
LogP1.93
Rot. Bonds5

About N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 52678059) has the molecular formula C14H22F3N5 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID52678059
Molecular FormulaC14H22F3N5
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC NameN-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCN([C@@H](C)CNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H22F3N5/c1-3-21-6-8-22(9-7-21)11(2)10-19-13-18-5-4-12(20-13)14(15,16)17/h4-5,11H,3,6-10H2,1-2H3,(H,18,19,20)/t11-/m0/s1
InChIKeyQSJKSHCUOGGCSB-NSHDSACASA-N
XLogP1.93
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 52678059) is N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine is CCN1CCN([C@@H](C)CNc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QSJKSHCUOGGCSB-NSHDSACASA-N. The full InChI is InChI=1S/C14H22F3N5/c1-3-21-6-8-22(9-7-21)11(2)10-19-13-18-5-4-12(20-13)14(15,16)17/h4-5,11H,3,6-10H2,1-2H3,(H,18,19,20)/t11-/m0/s1.
What are the key properties of N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 317.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 52678059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).