6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine

C10H17ClN4O3S — CID 133464690

IUPAC6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine
SMILESCNc1c(Cl)ncnc1NCCOCCS(C)(=O)=O
InChIInChI=1S/C10H17ClN4O3S/c1-12-8-9(11)14-7-15-10(8)13-3-4-18-5-6-19(2,16)17/h7,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyYMQHQCMHOBCMRR-UHFFFAOYSA-N
MW308.79 g/mol
LogP0.64
Rot. Bonds8

About 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine

6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 133464690) has the molecular formula C10H17ClN4O3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID133464690
Molecular FormulaC10H17ClN4O3S
Molecular Weight308.79 g/mol
Exact Mass308.07
IUPAC Name6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine
SMILESCNc1c(Cl)ncnc1NCCOCCS(C)(=O)=O
InChIInChI=1S/C10H17ClN4O3S/c1-12-8-9(11)14-7-15-10(8)13-3-4-18-5-6-19(2,16)17/h7,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyYMQHQCMHOBCMRR-UHFFFAOYSA-N
XLogP0.64
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine (CID 133464690) is 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine is CNc1c(Cl)ncnc1NCCOCCS(C)(=O)=O.
What is the InChIKey of 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is YMQHQCMHOBCMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4O3S/c1-12-8-9(11)14-7-15-10(8)13-3-4-18-5-6-19(2,16)17/h7,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine?
6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 308.79 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-N-methyl-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 133464690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).