4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde

C10H7ClN4O — CID 96596111

IUPAC4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde
SMILESCc1ncc(-c2ncc(C=O)c(Cl)n2)cn1
InChIInChI=1S/C10H7ClN4O/c1-6-12-2-7(3-13-6)10-14-4-8(5-16)9(11)15-10/h2-5H,1H3
InChIKeyHNLWOBHHUXKZBU-UHFFFAOYSA-N
MW234.65 g/mol
LogP1.71
Rot. Bonds2

About 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde

4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde (PubChem CID 96596111) has the molecular formula C10H7ClN4O and a molecular weight of 234.65 g/mol. Its IUPAC name is 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde
PubChem CID96596111
Molecular FormulaC10H7ClN4O
Molecular Weight234.65 g/mol
Exact Mass234.03
IUPAC Name4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde
SMILESCc1ncc(-c2ncc(C=O)c(Cl)n2)cn1
InChIInChI=1S/C10H7ClN4O/c1-6-12-2-7(3-13-6)10-14-4-8(5-16)9(11)15-10/h2-5H,1H3
InChIKeyHNLWOBHHUXKZBU-UHFFFAOYSA-N
XLogP1.71
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.65
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde (CID 96596111) is 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde is Cc1ncc(-c2ncc(C=O)c(Cl)n2)cn1.
What is the InChIKey of 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde?
The InChIKey is HNLWOBHHUXKZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O/c1-6-12-2-7(3-13-6)10-14-4-8(5-16)9(11)15-10/h2-5H,1H3.
What are the key properties of 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde?
4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde has a molecular weight of 234.65 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 96596111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).