5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol

C13H16N4O3 — CID 159746073

IUPAC5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol
SMILESCc1cnc(C(O)CO)nc1.Cc1cnc(C=O)nc1
InChIInChI=1S/C7H10N2O2.C6H6N2O/c1-5-2-8-7(9-3-5)6(11)4-10;1-5-2-7-6(4-9)8-3-5/h2-3,6,10-11H,4H2,1H3;2-4H,1H3
InChIKeyNDBFXAIXEAHMAN-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.41
Rot. Bonds3

About 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol

5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol (PubChem CID 159746073) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Name5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol
PubChem CID159746073
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol
SMILESCc1cnc(C(O)CO)nc1.Cc1cnc(C=O)nc1
InChIInChI=1S/C7H10N2O2.C6H6N2O/c1-5-2-8-7(9-3-5)6(11)4-10;1-5-2-7-6(4-9)8-3-5/h2-3,6,10-11H,4H2,1H3;2-4H,1H3
InChIKeyNDBFXAIXEAHMAN-UHFFFAOYSA-N
XLogP0.41
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methylpyrimidin-2-yl)ethane-1,2-diol
CID 122701977
(1R)-1-(5-methylpyrimidin-2-yl)ethane-1,2-diol
CID 134543108
1-(5-bromopyrimidin-2-yl)ethane-1,2-diol
CID 130836897
1-(3,5-dimethyl-2-pyridinyl)ethane-1,2-diol
CID 169267261
5-(2-methylpropyl)pyrimidine-2-carbaldehyde
CID 163243316
N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide;(1R,2S)-N-[(4-ethylphenyl)methyl]-1-hydroxy-N-[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1S,2S)-N-[(4-ethylphenyl)methyl]-1-hydroxy-N-[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2R)-N-[(4-ethylphenyl)methyl]-1-hydroxy-N-[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1S,2R)-N-[(4-ethylphenyl)methyl]-1-hydroxy-N-[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;5-methylpyrimidine-2-carbaldehyde
CID 157245689
(E)-4-(5-methylpyrimidin-2-yl)but-3-en-1-ol
CID 134541607
5-methyl-2-pentan-3-ylpyrimidine
CID 91611404
2-(2,3-dichlorophenyl)-1-(5-methylpyrimidin-2-yl)ethanol
CID 107308241
cycloheptyl-(5-methylpyrimidin-2-yl)methanol
CID 82931992
(5-methylpyrimidin-2-yl)methanol
CID 23043337
3-(2-methylpyrazol-3-yl)-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 103008459

Frequently Asked Questions

What is the IUPAC name of 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol?
The IUPAC name of 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol (CID 159746073) is 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol.
What is the SMILES notation for 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol?
The canonical SMILES for 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol is Cc1cnc(C(O)CO)nc1.Cc1cnc(C=O)nc1.
What is the InChIKey of 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol?
The InChIKey is NDBFXAIXEAHMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C6H6N2O/c1-5-2-8-7(9-3-5)6(11)4-10;1-5-2-7-6(4-9)8-3-5/h2-3,6,10-11H,4H2,1H3;2-4H,1H3.
What are the key properties of 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol?
5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol has a molecular weight of 276.30 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyrimidine-2-carbaldehyde;1-(5-methylpyrimidin-2-yl)ethane-1,2-diol is sourced from PubChem (CID 159746073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).