4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine

C15H13ClN6O — CID 71240840

IUPAC4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine
SMILESClc1cc(-c2cc(-c3nn[nH]n3)ncn2)ccc1OCC1CC1
InChIInChI=1S/C15H13ClN6O/c16-11-5-10(3-4-14(11)23-7-9-1-2-9)12-6-13(18-8-17-12)15-19-21-22-20-15/h3-6,8-9H,1-2,7H2,(H,19,20,21,22)
InChIKeySBXFGWKCODXQPE-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.77
Rot. Bonds5

About 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine

4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine (PubChem CID 71240840) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine
PubChem CID71240840
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC Name4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine
SMILESClc1cc(-c2cc(-c3nn[nH]n3)ncn2)ccc1OCC1CC1
InChIInChI=1S/C15H13ClN6O/c16-11-5-10(3-4-14(11)23-7-9-1-2-9)12-6-13(18-8-17-12)15-19-21-22-20-15/h3-6,8-9H,1-2,7H2,(H,19,20,21,22)
InChIKeySBXFGWKCODXQPE-UHFFFAOYSA-N
XLogP2.77
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine?
The IUPAC name of 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine (CID 71240840) is 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine.
What is the SMILES notation for 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine?
The canonical SMILES for 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine is Clc1cc(-c2cc(-c3nn[nH]n3)ncn2)ccc1OCC1CC1.
What is the InChIKey of 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine?
The InChIKey is SBXFGWKCODXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O/c16-11-5-10(3-4-14(11)23-7-9-1-2-9)12-6-13(18-8-17-12)15-19-21-22-20-15/h3-6,8-9H,1-2,7H2,(H,19,20,21,22).
What are the key properties of 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine?
4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine has a molecular weight of 328.76 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine is sourced from PubChem (CID 71240840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).