2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid

C16H13F6N3O2 — CID 154656157

IUPAC2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(C(=O)O)cn1
InChIInChI=1S/C16H13F6N3O2/c1-8(2)25(14-23-6-9(7-24-14)13(26)27)12-4-10(15(17,18)19)3-11(5-12)16(20,21)22/h3-8H,1-2H3,(H,26,27)
InChIKeySBVWNHVOTSUAAM-UHFFFAOYSA-N
MW393.29 g/mol
LogP4.76
Rot. Bonds4

About 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid

2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 154656157) has the molecular formula C16H13F6N3O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID154656157
Molecular FormulaC16H13F6N3O2
Molecular Weight393.29 g/mol
Exact Mass393.09
IUPAC Name2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(C(=O)O)cn1
InChIInChI=1S/C16H13F6N3O2/c1-8(2)25(14-23-6-9(7-24-14)13(26)27)12-4-10(15(17,18)19)3-11(5-12)16(20,21)22/h3-8H,1-2H3,(H,26,27)
InChIKeySBVWNHVOTSUAAM-UHFFFAOYSA-N
XLogP4.76
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (CID 154656157) is 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is CC(C)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is SBVWNHVOTSUAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3O2/c1-8(2)25(14-23-6-9(7-24-14)13(26)27)12-4-10(15(17,18)19)3-11(5-12)16(20,21)22/h3-8H,1-2H3,(H,26,27).
What are the key properties of 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 393.29 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-propan-2-yl-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 154656157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).