3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol

C14H17N3O2 — CID 86196820

IUPAC3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol
SMILESCc1cc(CC(O)CO)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-10-7-12(8-13(19)9-18)17-14(15-10)16-11-5-3-2-4-6-11/h2-7,13,18-19H,8-9H2,1H3,(H,15,16,17)
InChIKeyWKVZPDPQDCVLLR-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.42
Rot. Bonds5

About 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol

3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol (PubChem CID 86196820) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol
PubChem CID86196820
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol
SMILESCc1cc(CC(O)CO)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-10-7-12(8-13(19)9-18)17-14(15-10)16-11-5-3-2-4-6-11/h2-7,13,18-19H,8-9H2,1H3,(H,15,16,17)
InChIKeyWKVZPDPQDCVLLR-UHFFFAOYSA-N
XLogP1.42
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol?
The IUPAC name of 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol (CID 86196820) is 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol.
What is the SMILES notation for 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol?
The canonical SMILES for 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol is Cc1cc(CC(O)CO)nc(Nc2ccccc2)n1.
What is the InChIKey of 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol?
The InChIKey is WKVZPDPQDCVLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-7-12(8-13(19)9-18)17-14(15-10)16-11-5-3-2-4-6-11/h2-7,13,18-19H,8-9H2,1H3,(H,15,16,17).
What are the key properties of 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol?
3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-6-methylpyrimidin-4-yl)propane-1,2-diol is sourced from PubChem (CID 86196820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).