N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C13H16F3N5 — CID 56867705

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCCn1cc(CNc2nccc(CCC(F)(F)F)n2)cn1
InChIInChI=1S/C13H16F3N5/c1-2-21-9-10(8-19-21)7-18-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6,8-9H,2-3,5,7H2,1H3,(H,17,18,20)
InChIKeyUJZRHJRFPRVOPL-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.80
Rot. Bonds6

About N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56867705) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56867705
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCCn1cc(CNc2nccc(CCC(F)(F)F)n2)cn1
InChIInChI=1S/C13H16F3N5/c1-2-21-9-10(8-19-21)7-18-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6,8-9H,2-3,5,7H2,1H3,(H,17,18,20)
InChIKeyUJZRHJRFPRVOPL-UHFFFAOYSA-N
XLogP2.80
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56867705) is N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is CCn1cc(CNc2nccc(CCC(F)(F)F)n2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is UJZRHJRFPRVOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-2-21-9-10(8-19-21)7-18-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6,8-9H,2-3,5,7H2,1H3,(H,17,18,20).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 299.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56867705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).