N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C14H18F3N5 — CID 95543061

IUPACN-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCC[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccnn1C
InChIInChI=1S/C14H18F3N5/c1-3-11(12-6-9-19-22(12)2)21-13-18-8-5-10(20-13)4-7-14(15,16)17/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,20,21)/t11-/m0/s1
InChIKeyLMXUKFICPFMUHQ-NSHDSACASA-N
MW313.33 g/mol
LogP3.27
Rot. Bonds6

About N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 95543061) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID95543061
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC NameN-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCC[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccnn1C
InChIInChI=1S/C14H18F3N5/c1-3-11(12-6-9-19-22(12)2)21-13-18-8-5-10(20-13)4-7-14(15,16)17/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,20,21)/t11-/m0/s1
InChIKeyLMXUKFICPFMUHQ-NSHDSACASA-N
XLogP3.27
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 95543061) is N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is CC[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccnn1C.
What is the InChIKey of N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is LMXUKFICPFMUHQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F3N5/c1-3-11(12-6-9-19-22(12)2)21-13-18-8-5-10(20-13)4-7-14(15,16)17/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,20,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 313.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 95543061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).