4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine

C9H9Cl2N5 — CID 63611997

IUPAC4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCC(C)c1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C9H9Cl2N5/c1-4(2)5-6(10)14-9(15-7(5)11)8-12-3-13-16-8/h3-4H,1-2H3,(H,12,13,16)
InChIKeyRBBQCNCCUCMAMY-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.69
Rot. Bonds2

About 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine

4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 63611997) has the molecular formula C9H9Cl2N5 and a molecular weight of 258.11 g/mol. Its IUPAC name is 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID63611997
Molecular FormulaC9H9Cl2N5
Molecular Weight258.11 g/mol
Exact Mass257.02
IUPAC Name4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCC(C)c1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C9H9Cl2N5/c1-4(2)5-6(10)14-9(15-7(5)11)8-12-3-13-16-8/h3-4H,1-2H3,(H,12,13,16)
InChIKeyRBBQCNCCUCMAMY-UHFFFAOYSA-N
XLogP2.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 63611997) is 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine is CC(C)c1c(Cl)nc(-c2ncn[nH]2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is RBBQCNCCUCMAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N5/c1-4(2)5-6(10)14-9(15-7(5)11)8-12-3-13-16-8/h3-4H,1-2H3,(H,12,13,16).
What are the key properties of 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 258.11 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 63611997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).