(2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol

C8H12ClN3O2 — CID 99719031

IUPAC(2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol
SMILESC[C@@](O)(CO)CNc1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O2/c1-8(14,5-13)4-12-7-10-2-6(9)3-11-7/h2-3,13-14H,4-5H2,1H3,(H,10,11,12)/t8-/m0/s1
InChIKeyMWXCOAKBIUUJJH-QMMMGPOBSA-N
MW217.66 g/mol
LogP0.29
Rot. Bonds4

About (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol

(2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 99719031) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol
PubChem CID99719031
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name(2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol
SMILESC[C@@](O)(CO)CNc1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O2/c1-8(14,5-13)4-12-7-10-2-6(9)3-11-7/h2-3,13-14H,4-5H2,1H3,(H,10,11,12)/t8-/m0/s1
InChIKeyMWXCOAKBIUUJJH-QMMMGPOBSA-N
XLogP0.29
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol with MolForge

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Related Compounds

3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropane-1,2-diol
CID 80851413
1-N-(5-chloropyrimidin-2-yl)-2-ethylbutane-1,2-diamine
CID 115306111
3-[(5-chloropyrimidin-2-yl)amino]-N,2,2-trimethylpropanamide
CID 103823329
3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2-methylpropane-1,2-diol
CID 107124089
5-chloro-N-(2-methyl-2-phenylpropyl)pyrimidin-2-amine
CID 79557000
N'-(5-chloropyrimidin-2-yl)-2,2-diethylpropane-1,3-diamine
CID 106251840
3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66171465
3-[(4-aminopyrimidin-2-yl)amino]-2-methylpropane-1,2-diol
CID 116796093
1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 104843880
1-[(5-iodopyrimidin-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 116648440
(3R)-3-[(5-chloropyrimidin-2-yl)amino]butan-1-ol
CID 130617035
3-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186015

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol (CID 99719031) is (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol is C[C@@](O)(CO)CNc1ncc(Cl)cn1.
What is the InChIKey of (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is MWXCOAKBIUUJJH-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-8(14,5-13)4-12-7-10-2-6(9)3-11-7/h2-3,13-14H,4-5H2,1H3,(H,10,11,12)/t8-/m0/s1.
What are the key properties of (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol?
(2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 217.66 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 99719031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).