4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde

C11H14ClN3O3S — CID 80732854

IUPAC4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H14ClN3O3S/c1-7-13-10(12)9(5-16)11(14-7)15(2)8-3-4-19(17,18)6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyHEAQEEBCLBTWLS-UHFFFAOYSA-N
MW303.77 g/mol
LogP0.87
Rot. Bonds3

About 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732854) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732854
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H14ClN3O3S/c1-7-13-10(12)9(5-16)11(14-7)15(2)8-3-4-19(17,18)6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyHEAQEEBCLBTWLS-UHFFFAOYSA-N
XLogP0.87
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde
CID 80687059
4-chloro-6-[cyclohexyl(ethyl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 80732277
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
CID 91961798
N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 8560450
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 62101682
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine
CID 43648934
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80994011
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
CID 62341880
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde
CID 80732291

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde (CID 80732854) is 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is HEAQEEBCLBTWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-7-13-10(12)9(5-16)11(14-7)15(2)8-3-4-19(17,18)6-8/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 303.77 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).