4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde

C10H11ClN6O — CID 114170948

IUPAC4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde
SMILESCCn1cnnc1CNc1ncnc(Cl)c1C=O
InChIInChI=1S/C10H11ClN6O/c1-2-17-6-15-16-8(17)3-12-10-7(4-18)9(11)13-5-14-10/h4-6H,2-3H2,1H3,(H,12,13,14)
InChIKeyITJBBEOKCSHJGI-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.17
Rot. Bonds5

About 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde (PubChem CID 114170948) has the molecular formula C10H11ClN6O and a molecular weight of 266.69 g/mol. Its IUPAC name is 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde
PubChem CID114170948
Molecular FormulaC10H11ClN6O
Molecular Weight266.69 g/mol
Exact Mass266.07
IUPAC Name4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde
SMILESCCn1cnnc1CNc1ncnc(Cl)c1C=O
InChIInChI=1S/C10H11ClN6O/c1-2-17-6-15-16-8(17)3-12-10-7(4-18)9(11)13-5-14-10/h4-6H,2-3H2,1H3,(H,12,13,14)
InChIKeyITJBBEOKCSHJGI-UHFFFAOYSA-N
XLogP1.17
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 66366338
6-N-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylpyrimidine-4,6-diamine
CID 106304510
4-chloro-6-[(1-methylpyrazol-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 82873974
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 106304492
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 106544213
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 113231446
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
CID 106303488
4-chloro-6-(pentylamino)pyrimidine-5-carbaldehyde
CID 66368178
5-bromo-2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
CID 106303918
5-chloro-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 114170995
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde (CID 114170948) is 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde is CCn1cnnc1CNc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is ITJBBEOKCSHJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O/c1-2-17-6-15-16-8(17)3-12-10-7(4-18)9(11)13-5-14-10/h4-6H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 266.69 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114170948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).