4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine

C12H14ClN5O — CID 141238078

IUPAC4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine
SMILESClc1nccc(C2=NCN(C3CCOCC3)C=N2)n1
InChIInChI=1S/C12H14ClN5O/c13-12-14-4-1-10(17-12)11-15-7-18(8-16-11)9-2-5-19-6-3-9/h1,4,7,9H,2-3,5-6,8H2
InChIKeySDRGHSVVLAJDHB-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.36
Rot. Bonds2

About 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine

4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine (PubChem CID 141238078) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine
PubChem CID141238078
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine
SMILESClc1nccc(C2=NCN(C3CCOCC3)C=N2)n1
InChIInChI=1S/C12H14ClN5O/c13-12-14-4-1-10(17-12)11-15-7-18(8-16-11)9-2-5-19-6-3-9/h1,4,7,9H,2-3,5-6,8H2
InChIKeySDRGHSVVLAJDHB-UHFFFAOYSA-N
XLogP1.36
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine (CID 141238078) is 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine is Clc1nccc(C2=NCN(C3CCOCC3)C=N2)n1.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine?
The InChIKey is SDRGHSVVLAJDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c13-12-14-4-1-10(17-12)11-15-7-18(8-16-11)9-2-5-19-6-3-9/h1,4,7,9H,2-3,5-6,8H2.
What are the key properties of 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine?
4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine has a molecular weight of 279.73 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-1-(oxan-4-yl)-2H-1,3,5-triazine is sourced from PubChem (CID 141238078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).