4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde

C11H14ClN3O3S — CID 114083529

IUPAC4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H14ClN3O3S/c1-8-13-10(12)9(7-16)11(14-8)15-3-2-5-19(17,18)6-4-15/h7H,2-6H2,1H3
InChIKeyXFUPDUCCCKYHSM-UHFFFAOYSA-N
MW303.77 g/mol
LogP0.88
Rot. Bonds2

About 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 114083529) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde
PubChem CID114083529
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H14ClN3O3S/c1-8-13-10(12)9(7-16)11(14-8)15-3-2-5-19(17,18)6-4-15/h7H,2-6H2,1H3
InChIKeyXFUPDUCCCKYHSM-UHFFFAOYSA-N
XLogP0.88
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 50.88
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-methyl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 80732052
4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732678
4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
CID 80733170
4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde
CID 114411143
4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732766
4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
CID 103739604
4-chloro-6-(2,2-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732280
4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde
CID 80732072
4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80733265
4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732381
4-chloro-6-(3-ethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732462
4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide
CID 103757043

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde (CID 114083529) is 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N2CCCS(=O)(=O)CC2)n1.
What is the InChIKey of 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is XFUPDUCCCKYHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-8-13-10(12)9(7-16)11(14-8)15-3-2-5-19(17,18)6-4-15/h7H,2-6H2,1H3.
What are the key properties of 4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 303.77 g/mol, XLogP of 0.88, 2 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-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 114083529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).