(2-chloropyrimidin-4-yl)methylcarbamic acid

C6H6ClN3O2 — CID 118959185

IUPAC(2-chloropyrimidin-4-yl)methylcarbamic acid
SMILESO=C(O)NCc1ccnc(Cl)n1
InChIInChI=1S/C6H6ClN3O2/c7-5-8-2-1-4(10-5)3-9-6(11)12/h1-2,9H,3H2,(H,11,12)
InChIKeyWBPGOQVZVZDRLY-UHFFFAOYSA-N
MW187.59 g/mol
LogP0.90
Rot. Bonds2

About (2-chloropyrimidin-4-yl)methylcarbamic acid

(2-chloropyrimidin-4-yl)methylcarbamic acid (PubChem CID 118959185) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is (2-chloropyrimidin-4-yl)methylcarbamic acid.

Molecular Properties

Compound Name(2-chloropyrimidin-4-yl)methylcarbamic acid
PubChem CID118959185
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Name(2-chloropyrimidin-4-yl)methylcarbamic acid
SMILESO=C(O)NCc1ccnc(Cl)n1
InChIInChI=1S/C6H6ClN3O2/c7-5-8-2-1-4(10-5)3-9-6(11)12/h1-2,9H,3H2,(H,11,12)
InChIKeyWBPGOQVZVZDRLY-UHFFFAOYSA-N
XLogP0.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloropyrimidin-4-yl)methylcarbamic acid?
The IUPAC name of (2-chloropyrimidin-4-yl)methylcarbamic acid (CID 118959185) is (2-chloropyrimidin-4-yl)methylcarbamic acid.
What is the SMILES notation for (2-chloropyrimidin-4-yl)methylcarbamic acid?
The canonical SMILES for (2-chloropyrimidin-4-yl)methylcarbamic acid is O=C(O)NCc1ccnc(Cl)n1.
What is the InChIKey of (2-chloropyrimidin-4-yl)methylcarbamic acid?
The InChIKey is WBPGOQVZVZDRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c7-5-8-2-1-4(10-5)3-9-6(11)12/h1-2,9H,3H2,(H,11,12).
What are the key properties of (2-chloropyrimidin-4-yl)methylcarbamic acid?
(2-chloropyrimidin-4-yl)methylcarbamic acid has a molecular weight of 187.59 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloropyrimidin-4-yl)methylcarbamic acid is sourced from PubChem (CID 118959185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).