N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide

C8H8F3N3O — CID 140726403

IUPACN-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccncn1)C(F)(F)F
InChIInChI=1S/C8H8F3N3O/c1-5(8(9,10)11)14-7(15)6-2-3-12-4-13-6/h2-5H,1H3,(H,14,15)/t5-/m0/s1
InChIKeyITFASSWQQWVKRP-YFKPBYRVSA-N
MW219.17 g/mol
LogP1.16
Rot. Bonds2

About N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide

N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 140726403) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
PubChem CID140726403
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC NameN-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccncn1)C(F)(F)F
InChIInChI=1S/C8H8F3N3O/c1-5(8(9,10)11)14-7(15)6-2-3-12-4-13-6/h2-5H,1H3,(H,14,15)/t5-/m0/s1
InChIKeyITFASSWQQWVKRP-YFKPBYRVSA-N
XLogP1.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide (CID 140726403) is N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1ccncn1)C(F)(F)F.
What is the InChIKey of N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is ITFASSWQQWVKRP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H8F3N3O/c1-5(8(9,10)11)14-7(15)6-2-3-12-4-13-6/h2-5H,1H3,(H,14,15)/t5-/m0/s1.
What are the key properties of N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 219.17 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 140726403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).