4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde

C10H12ClN3O3S — CID 150396617

IUPAC4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCS(=O)(=O)c1nc(Cl)c(C=O)c(NCC2CC2)n1
InChIInChI=1S/C10H12ClN3O3S/c1-18(16,17)10-13-8(11)7(5-15)9(14-10)12-4-6-2-3-6/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyHCWHVUKILQGYHI-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.17
Rot. Bonds5

About 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde

4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde (PubChem CID 150396617) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde
PubChem CID150396617
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCS(=O)(=O)c1nc(Cl)c(C=O)c(NCC2CC2)n1
InChIInChI=1S/C10H12ClN3O3S/c1-18(16,17)10-13-8(11)7(5-15)9(14-10)12-4-6-2-3-6/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyHCWHVUKILQGYHI-UHFFFAOYSA-N
XLogP1.17
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.17
H-Bond Donors ≤ 51
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-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde (CID 150396617) is 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde is CS(=O)(=O)c1nc(Cl)c(C=O)c(NCC2CC2)n1.
What is the InChIKey of 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The InChIKey is HCWHVUKILQGYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c1-18(16,17)10-13-8(11)7(5-15)9(14-10)12-4-6-2-3-6/h5-6H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde has a molecular weight of 289.74 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(cyclopropylmethylamino)-2-methylsulfonylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 150396617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).