4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

C17H12ClFN8 — CID 70702162

IUPAC4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1ccccc1Cl
InChIInChI=1S/C17H12ClFN8/c18-12-3-1-2-4-14(12)22-16-13(19)9-20-17(23-16)21-11-7-5-10(6-8-11)15-24-26-27-25-15/h1-9H,(H2,20,21,22,23)(H,24,25,26,27)
InChIKeyJGBVPRGLWQWHIG-UHFFFAOYSA-N
MW382.79 g/mol
LogP3.94
Rot. Bonds5

About 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 70702162) has the molecular formula C17H12ClFN8 and a molecular weight of 382.79 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID70702162
Molecular FormulaC17H12ClFN8
Molecular Weight382.79 g/mol
Exact Mass382.09
IUPAC Name4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1ccccc1Cl
InChIInChI=1S/C17H12ClFN8/c18-12-3-1-2-4-14(12)22-16-13(19)9-20-17(23-16)21-11-7-5-10(6-8-11)15-24-26-27-25-15/h1-9H,(H2,20,21,22,23)(H,24,25,26,27)
InChIKeyJGBVPRGLWQWHIG-UHFFFAOYSA-N
XLogP3.94
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine (CID 70702162) is 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine is Fc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1ccccc1Cl.
What is the InChIKey of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JGBVPRGLWQWHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN8/c18-12-3-1-2-4-14(12)22-16-13(19)9-20-17(23-16)21-11-7-5-10(6-8-11)15-24-26-27-25-15/h1-9H,(H2,20,21,22,23)(H,24,25,26,27).
What are the key properties of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 382.79 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70702162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).