4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde

C13H18ClN3O — CID 66369213

IUPAC4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde
SMILESCC1CCCCCC1Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C13H18ClN3O/c1-9-5-3-2-4-6-11(9)17-13-10(7-18)12(14)15-8-16-13/h7-9,11H,2-6H2,1H3,(H,15,16,17)
InChIKeySECOAFXADFVFPV-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.32
Rot. Bonds3

About 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 66369213) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde
PubChem CID66369213
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde
SMILESCC1CCCCCC1Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C13H18ClN3O/c1-9-5-3-2-4-6-11(9)17-13-10(7-18)12(14)15-8-16-13/h7-9,11H,2-6H2,1H3,(H,15,16,17)
InChIKeySECOAFXADFVFPV-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde (CID 66369213) is 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde is CC1CCCCCC1Nc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is SECOAFXADFVFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-5-3-2-4-6-11(9)17-13-10(7-18)12(14)15-8-16-13/h7-9,11H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 267.76 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66369213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).