[amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid

C14H9ClN6O2 — CID 123681123

IUPAC[amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1cc(-c2cc(Cl)c3nccnc3c2)ncn1
InChIInChI=1S/C14H9ClN6O2/c15-8-3-7(4-10-12(8)18-2-1-17-10)9-5-11(20-6-19-9)13(16)21-14(22)23/h1-6H,(H2,16,21)(H,22,23)
InChIKeyMSKMRZXNRBCLQC-UHFFFAOYSA-N
MW328.72 g/mol
LogP2.12
Rot. Bonds2

About [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid

[amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid (PubChem CID 123681123) has the molecular formula C14H9ClN6O2 and a molecular weight of 328.72 g/mol. Its IUPAC name is [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid
PubChem CID123681123
Molecular FormulaC14H9ClN6O2
Molecular Weight328.72 g/mol
Exact Mass328.05
IUPAC Name[amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1cc(-c2cc(Cl)c3nccnc3c2)ncn1
InChIInChI=1S/C14H9ClN6O2/c15-8-3-7(4-10-12(8)18-2-1-17-10)9-5-11(20-6-19-9)13(16)21-14(22)23/h1-6H,(H2,16,21)(H,22,23)
InChIKeyMSKMRZXNRBCLQC-UHFFFAOYSA-N
XLogP2.12
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid (CID 123681123) is [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid is NC(=NC(=O)O)c1cc(-c2cc(Cl)c3nccnc3c2)ncn1.
What is the InChIKey of [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid?
The InChIKey is MSKMRZXNRBCLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6O2/c15-8-3-7(4-10-12(8)18-2-1-17-10)9-5-11(20-6-19-9)13(16)21-14(22)23/h1-6H,(H2,16,21)(H,22,23).
What are the key properties of [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid?
[amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid has a molecular weight of 328.72 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(8-chloroquinoxalin-6-yl)pyrimidin-4-yl]methylidene]carbamic acid is sourced from PubChem (CID 123681123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).