[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid

C13H10ClF3N4O2 — CID 150593167

IUPAC[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid
SMILESO=C(O)NNCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O2/c14-11-18-4-3-10(20-11)7-1-2-8(6-19-21-12(22)23)9(5-7)13(15,16)17/h1-5,19,21H,6H2,(H,22,23)
InChIKeyIQHLRIOLWMSQEP-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.09
Rot. Bonds4

About [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid

[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid (PubChem CID 150593167) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid.

Molecular Properties

Compound Name[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid
PubChem CID150593167
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid
SMILESO=C(O)NNCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O2/c14-11-18-4-3-10(20-11)7-1-2-8(6-19-21-12(22)23)9(5-7)13(15,16)17/h1-5,19,21H,6H2,(H,22,23)
InChIKeyIQHLRIOLWMSQEP-UHFFFAOYSA-N
XLogP3.09
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid?
The IUPAC name of [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid (CID 150593167) is [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid.
What is the SMILES notation for [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid?
The canonical SMILES for [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid is O=C(O)NNCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.
What is the InChIKey of [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid?
The InChIKey is IQHLRIOLWMSQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c14-11-18-4-3-10(20-11)7-1-2-8(6-19-21-12(22)23)9(5-7)13(15,16)17/h1-5,19,21H,6H2,(H,22,23).
What are the key properties of [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid?
[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid has a molecular weight of 346.70 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid is sourced from PubChem (CID 150593167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).