4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine

C16H16N4OS — CID 50899517

IUPAC4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCOc1cc(C)cc(-c2[nH]ncc2-c2ccnc(SC)n2)c1
InChIInChI=1S/C16H16N4OS/c1-10-6-11(8-12(7-10)21-2)15-13(9-18-20-15)14-4-5-17-16(19-14)22-3/h4-9H,1-3H3,(H,18,20)
InChIKeyOUIDLSXTSCQDLE-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.57
Rot. Bonds4

About 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine

4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine (PubChem CID 50899517) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
PubChem CID50899517
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCOc1cc(C)cc(-c2[nH]ncc2-c2ccnc(SC)n2)c1
InChIInChI=1S/C16H16N4OS/c1-10-6-11(8-12(7-10)21-2)15-13(9-18-20-15)14-4-5-17-16(19-14)22-3/h4-9H,1-3H3,(H,18,20)
InChIKeyOUIDLSXTSCQDLE-UHFFFAOYSA-N
XLogP3.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 24948938
N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 137551961
2-Fluoro-4-[6-methyl-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl methyl ether
CID 1472930
4-(3-methoxyphenyl)-2-(4-methyl-1H-pyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 16193783
1-[2-(4-Chloropyrazolyl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxybenzene
CID 3331216
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 53324544
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726561
4-Chloro-6-[4-[(3-methoxyphenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 164625093
N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16192321
4-(4-Methoxyphenyl)-2-methyl-4-(3-pyrimidin-5-ylphenyl)imidazo[1,5-b]pyrazol-6-amine
CID 71680844
4-[[6-[3-(3-Methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
CID 118706422
4-[[6-[5-(3-Methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
CID 118706426

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine (CID 50899517) is 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine is COc1cc(C)cc(-c2[nH]ncc2-c2ccnc(SC)n2)c1.
What is the InChIKey of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The InChIKey is OUIDLSXTSCQDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-6-11(8-12(7-10)21-2)15-13(9-18-20-15)14-4-5-17-16(19-14)22-3/h4-9H,1-3H3,(H,18,20).
What are the key properties of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine has a molecular weight of 312.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 50899517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).