2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol

C7H9Cl2N3O2 — CID 118686089

IUPAC2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol
SMILESOCC(CO)Nc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C7H9Cl2N3O2/c8-5-1-6(12-7(9)11-5)10-4(2-13)3-14/h1,4,13-14H,2-3H2,(H,10,11,12)
InChIKeyMMNZEROOJVKCOY-UHFFFAOYSA-N
MW238.07 g/mol
LogP0.55
Rot. Bonds4

About 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol

2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol (PubChem CID 118686089) has the molecular formula C7H9Cl2N3O2 and a molecular weight of 238.07 g/mol. Its IUPAC name is 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol
PubChem CID118686089
Molecular FormulaC7H9Cl2N3O2
Molecular Weight238.07 g/mol
Exact Mass237.01
IUPAC Name2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol
SMILESOCC(CO)Nc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C7H9Cl2N3O2/c8-5-1-6(12-7(9)11-5)10-4(2-13)3-14/h1,4,13-14H,2-3H2,(H,10,11,12)
InChIKeyMMNZEROOJVKCOY-UHFFFAOYSA-N
XLogP0.55
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-dichloropyrimidin-4-yl)amino]propan-1-ol
CID 90302031
2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 102396474
2-[(2-chloropyrimidin-4-yl)amino]butan-1-ol
CID 60726838
(2R)-1-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol
CID 90456586
3-[(2,6-dichloropyrimidin-4-yl)amino]-2-hydroxypropanamide
CID 130569835
2-[(2,6-dichloropyrimidin-4-yl)amino]-2-ethylbutan-1-ol
CID 130252006
2-[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]-4-methoxybutan-1-ol
CID 114211195
6-chloro-2-ethyl-N-pentan-3-ylpyrimidin-4-amine
CID 80944320
2-chloro-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 87084099
2,4,6-trichloropyrimidine
CID 158990073
2-[(6-chloropyrimidin-4-yl)amino]-4-methylpentan-1-ol
CID 106194123
4-[(2,6-dichloropyrimidin-4-yl)amino]-2-methylbutan-2-ol
CID 130570519

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol (CID 118686089) is 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol is OCC(CO)Nc1cc(Cl)nc(Cl)n1.
What is the InChIKey of 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol?
The InChIKey is MMNZEROOJVKCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N3O2/c8-5-1-6(12-7(9)11-5)10-4(2-13)3-14/h1,4,13-14H,2-3H2,(H,10,11,12).
What are the key properties of 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol?
2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol has a molecular weight of 238.07 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 118686089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).