[6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid

C14H9ClN4O3 — CID 144518893

IUPAC[6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C14H9ClN4O3/c15-9-4-8(3-7-1-2-22-12(7)9)10-5-11(18-6-17-10)13(16)19-14(20)21/h1-6H,(H2,16,19)(H,20,21)
InChIKeyKPSAVSRZPTUZMD-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.14
Rot. Bonds2

About [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid

[6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid (PubChem CID 144518893) has the molecular formula C14H9ClN4O3 and a molecular weight of 316.70 g/mol. Its IUPAC name is [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid
PubChem CID144518893
Molecular FormulaC14H9ClN4O3
Molecular Weight316.70 g/mol
Exact Mass316.04
IUPAC Name[6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C14H9ClN4O3/c15-9-4-8(3-7-1-2-22-12(7)9)10-5-11(18-6-17-10)13(16)19-14(20)21/h1-6H,(H2,16,19)(H,20,21)
InChIKeyKPSAVSRZPTUZMD-UHFFFAOYSA-N
XLogP3.14
TPSA112.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid?
The IUPAC name of [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid (CID 144518893) is [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid.
What is the SMILES notation for [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid?
The canonical SMILES for [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1cc(-c2cc(Cl)c3occc3c2)ncn1.
What is the InChIKey of [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid?
The InChIKey is KPSAVSRZPTUZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3/c15-9-4-8(3-7-1-2-22-12(7)9)10-5-11(18-6-17-10)13(16)19-14(20)21/h1-6H,(H2,16,19)(H,20,21).
What are the key properties of [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid?
[6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid has a molecular weight of 316.70 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid is sourced from PubChem (CID 144518893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).