5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine

C10H17ClN4O2S — CID 80811591

IUPAC5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H17ClN4O2S/c1-3-12-10-14-7-8(11)9(15-10)13-5-4-6-18(2,16)17/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyOPILIEISSXYIHS-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.41
Rot. Bonds7

About 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine

5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine (PubChem CID 80811591) has the molecular formula C10H17ClN4O2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine
PubChem CID80811591
Molecular FormulaC10H17ClN4O2S
Molecular Weight292.79 g/mol
Exact Mass292.08
IUPAC Name5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H17ClN4O2S/c1-3-12-10-14-7-8(11)9(15-10)13-5-4-6-18(2,16)17/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyOPILIEISSXYIHS-UHFFFAOYSA-N
XLogP1.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 114148675
6-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 107855284
5-chloro-2-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-2,4-diamine
CID 106042165
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide
CID 80818913
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
1-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]pentan-3-ol
CID 113498154
5-chloro-2-N-ethyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80791754
5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336805
3-[(2,5-dichloropyrimidin-4-yl)amino]propane-1-sulfonamide
CID 79632714
N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80819644
5-chloro-N-decyl-2-hydrazinylpyrimidin-4-amine
CID 80929289

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine (CID 80811591) is 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NCCCS(C)(=O)=O)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine?
The InChIKey is OPILIEISSXYIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4O2S/c1-3-12-10-14-7-8(11)9(15-10)13-5-4-6-18(2,16)17/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine has a molecular weight of 292.79 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80811591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).