5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine

C21H20ClN7OS — CID 146305319

IUPAC5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine
SMILESCSc1ccccc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C21H20ClN7OS/c1-14(12-29-13-25-27-28-29)30-19-9-15(7-8-17(19)22)16-10-23-21(24-11-16)26-18-5-3-4-6-20(18)31-2/h3-11,13-14H,12H2,1-2H3,(H,23,24,26)
InChIKeyWDZRWZYVFQODQX-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.72
Rot. Bonds8

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine (PubChem CID 146305319) has the molecular formula C21H20ClN7OS and a molecular weight of 453.96 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine
PubChem CID146305319
Molecular FormulaC21H20ClN7OS
Molecular Weight453.96 g/mol
Exact Mass453.11
IUPAC Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine
SMILESCSc1ccccc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C21H20ClN7OS/c1-14(12-29-13-25-27-28-29)30-19-9-15(7-8-17(19)22)16-10-23-21(24-11-16)26-18-5-3-4-6-20(18)31-2/h3-11,13-14H,12H2,1-2H3,(H,23,24,26)
InChIKeyWDZRWZYVFQODQX-UHFFFAOYSA-N
XLogP4.72
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 146305147
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-pyridin-2-ylpyrimidin-2-amine
CID 146304876
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyridin-3-ylpyrimidin-2-amine
CID 146304885
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyridin-4-ylpyrimidin-2-amine
CID 146305090
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine
CID 146305097
4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine
CID 161026900
4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one
CID 146470213
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 146304800
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
CID 161132105
N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]-2,3-dihydro-1H-indol-6-amine;hydrochloride
CID 146304893
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine
CID 166761575
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
CID 146445594

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine (CID 146305319) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine is CSc1ccccc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1.
What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine?
The InChIKey is WDZRWZYVFQODQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7OS/c1-14(12-29-13-25-27-28-29)30-19-9-15(7-8-17(19)22)16-10-23-21(24-11-16)26-18-5-3-4-6-20(18)31-2/h3-11,13-14H,12H2,1-2H3,(H,23,24,26).
What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine?
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine has a molecular weight of 453.96 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(2-methylsulfanylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 146305319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).