[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid

C12H8ClF3N4O2 — CID 90330798

IUPAC[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O2/c13-10-17-5-6(12(14,15)16)9(20-10)18-7-3-1-2-4-8(7)19-11(21)22/h1-5,19H,(H,21,22)(H,17,18,20)
InChIKeyFOOQGMVGEBBGCI-UHFFFAOYSA-N
MW332.67 g/mol
LogP3.98
Rot. Bonds3

About [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid

[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid (PubChem CID 90330798) has the molecular formula C12H8ClF3N4O2 and a molecular weight of 332.67 g/mol. Its IUPAC name is [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
PubChem CID90330798
Molecular FormulaC12H8ClF3N4O2
Molecular Weight332.67 g/mol
Exact Mass332.03
IUPAC Name[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O2/c13-10-17-5-6(12(14,15)16)9(20-10)18-7-3-1-2-4-8(7)19-11(21)22/h1-5,19H,(H,21,22)(H,17,18,20)
InChIKeyFOOQGMVGEBBGCI-UHFFFAOYSA-N
XLogP3.98
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid?
The IUPAC name of [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid (CID 90330798) is [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid.
What is the SMILES notation for [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid?
The canonical SMILES for [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid is O=C(O)Nc1ccccc1Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid?
The InChIKey is FOOQGMVGEBBGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O2/c13-10-17-5-6(12(14,15)16)9(20-10)18-7-3-1-2-4-8(7)19-11(21)22/h1-5,19H,(H,21,22)(H,17,18,20).
What are the key properties of [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid?
[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid has a molecular weight of 332.67 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid is sourced from PubChem (CID 90330798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).