3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol

C9H15ClN4O2 — CID 80851413

IUPAC3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol
SMILESCNc1ncc(Cl)c(NCC(C)(O)CO)n1
InChIInChI=1S/C9H15ClN4O2/c1-9(16,5-15)4-13-7-6(10)3-12-8(11-2)14-7/h3,15-16H,4-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyKTVGDOOQKAHESH-UHFFFAOYSA-N
MW246.70 g/mol
LogP0.33
Rot. Bonds5

About 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol

3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol (PubChem CID 80851413) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol
PubChem CID80851413
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Name3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol
SMILESCNc1ncc(Cl)c(NCC(C)(O)CO)n1
InChIInChI=1S/C9H15ClN4O2/c1-9(16,5-15)4-13-7-6(10)3-12-8(11-2)14-7/h3,15-16H,4-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyKTVGDOOQKAHESH-UHFFFAOYSA-N
XLogP0.33
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol (CID 80851413) is 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol is CNc1ncc(Cl)c(NCC(C)(O)CO)n1.
What is the InChIKey of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol?
The InChIKey is KTVGDOOQKAHESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O2/c1-9(16,5-15)4-13-7-6(10)3-12-8(11-2)14-7/h3,15-16H,4-5H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol?
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol has a molecular weight of 246.70 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 80851413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).