5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine

C18H13ClFN7 — CID 27001624

IUPAC5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C18H13ClFN7/c1-21-18-22-10-15(16(23-18)11-3-2-4-13(20)9-11)17-24-25-26-27(17)14-7-5-12(19)6-8-14/h2-10H,1H3,(H,21,22,23)
InChIKeyBKRVXNQHXAUMFS-UHFFFAOYSA-N
MW381.80 g/mol
LogP3.62
Rot. Bonds4

About 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine

5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine (PubChem CID 27001624) has the molecular formula C18H13ClFN7 and a molecular weight of 381.80 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine
PubChem CID27001624
Molecular FormulaC18H13ClFN7
Molecular Weight381.80 g/mol
Exact Mass381.09
IUPAC Name5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C18H13ClFN7/c1-21-18-22-10-15(16(23-18)11-3-2-4-13(20)9-11)17-24-25-26-27(17)14-7-5-12(19)6-8-14/h2-10H,1H3,(H,21,22,23)
InChIKeyBKRVXNQHXAUMFS-UHFFFAOYSA-N
XLogP3.62
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine (CID 27001624) is 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine is CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccc(F)c2)n1.
What is the InChIKey of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
The InChIKey is BKRVXNQHXAUMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN7/c1-21-18-22-10-15(16(23-18)11-3-2-4-13(20)9-11)17-24-25-26-27(17)14-7-5-12(19)6-8-14/h2-10H,1H3,(H,21,22,23).
What are the key properties of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine has a molecular weight of 381.80 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(3-fluorophenyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 27001624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).