(6-methylpyrimidin-4-yl) carbonochloridate

C6H5ClN2O2 — CID 83816428

IUPAC(6-methylpyrimidin-4-yl) carbonochloridate
SMILESCc1cc(OC(=O)Cl)ncn1
InChIInChI=1S/C6H5ClN2O2/c1-4-2-5(9-3-8-4)11-6(7)10/h2-3H,1H3
InChIKeyYKLCSYZKHWETIM-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.52
Rot. Bonds1

About (6-methylpyrimidin-4-yl) carbonochloridate

(6-methylpyrimidin-4-yl) carbonochloridate (PubChem CID 83816428) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is (6-methylpyrimidin-4-yl) carbonochloridate.

Molecular Properties

Compound Name(6-methylpyrimidin-4-yl) carbonochloridate
PubChem CID83816428
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Name(6-methylpyrimidin-4-yl) carbonochloridate
SMILESCc1cc(OC(=O)Cl)ncn1
InChIInChI=1S/C6H5ClN2O2/c1-4-2-5(9-3-8-4)11-6(7)10/h2-3H,1H3
InChIKeyYKLCSYZKHWETIM-UHFFFAOYSA-N
XLogP1.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-2-propyl-4-pyrimidinyl N,N-dimethylcarbamate
CID 17325
2,4-Dimethoxy-6-methylpyrimidine
CID 269820
4-Methoxy-6-methylpyrimidin-2-amine
CID 587236
4-Methoxy-6-methylpyrimidine
CID 11959085
2-Chloro-4-methoxy-6-methylpyrimidine
CID 12490571
N-(4-methoxy-6-methylpyrimidin-2-yl)-N-methylacetamide
CID 911086
2-(Dimethylamino)-6-methylpyrimidin-4-yl dimethylcarbamate
CID 14054371
N,N-diethyl-4-methoxy-6-methylpyrimidin-2-amine
CID 13789821
4-(Chloromethyl)-6-methoxypyrimidine
CID 13123558
2-Chloro-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 19100561
6-Methoxypyrimidine-4-carbonitrile
CID 59238022
Ethyl-(4-methoxy-6-methylpyrimidin-2-yl)cyanamide
CID 6457592

Frequently Asked Questions

What is the IUPAC name of (6-methylpyrimidin-4-yl) carbonochloridate?
The IUPAC name of (6-methylpyrimidin-4-yl) carbonochloridate (CID 83816428) is (6-methylpyrimidin-4-yl) carbonochloridate.
What is the SMILES notation for (6-methylpyrimidin-4-yl) carbonochloridate?
The canonical SMILES for (6-methylpyrimidin-4-yl) carbonochloridate is Cc1cc(OC(=O)Cl)ncn1.
What is the InChIKey of (6-methylpyrimidin-4-yl) carbonochloridate?
The InChIKey is YKLCSYZKHWETIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c1-4-2-5(9-3-8-4)11-6(7)10/h2-3H,1H3.
What are the key properties of (6-methylpyrimidin-4-yl) carbonochloridate?
(6-methylpyrimidin-4-yl) carbonochloridate has a molecular weight of 172.57 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylpyrimidin-4-yl) carbonochloridate is sourced from PubChem (CID 83816428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).