4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde

C9H8ClN5O — CID 114690703

IUPAC4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(-c2cnnn2C)n1
InChIInChI=1S/C9H8ClN5O/c1-5-12-8(6(4-16)9(10)13-5)7-3-11-14-15(7)2/h3-4H,1-2H3
InChIKeyQBUUHIOBZKCXQN-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.05
Rot. Bonds2

About 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde (PubChem CID 114690703) has the molecular formula C9H8ClN5O and a molecular weight of 237.65 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde
PubChem CID114690703
Molecular FormulaC9H8ClN5O
Molecular Weight237.65 g/mol
Exact Mass237.04
IUPAC Name4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(-c2cnnn2C)n1
InChIInChI=1S/C9H8ClN5O/c1-5-12-8(6(4-16)9(10)13-5)7-3-11-14-15(7)2/h3-4H,1-2H3
InChIKeyQBUUHIOBZKCXQN-UHFFFAOYSA-N
XLogP1.05
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde (CID 114690703) is 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(-c2cnnn2C)n1.
What is the InChIKey of 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde?
The InChIKey is QBUUHIOBZKCXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O/c1-5-12-8(6(4-16)9(10)13-5)7-3-11-14-15(7)2/h3-4H,1-2H3.
What are the key properties of 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde has a molecular weight of 237.65 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(3-methyltriazol-4-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114690703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).