N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine

C16H19N3OS — CID 119062722

IUPACN-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine
SMILESCSc1ccc(CNc2cc(C3CCOC3)ncn2)cc1
InChIInChI=1S/C16H19N3OS/c1-21-14-4-2-12(3-5-14)9-17-16-8-15(18-11-19-16)13-6-7-20-10-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,17,18,19)
InChIKeyAINWJKPSDNNJSE-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.31
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine

N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 119062722) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine
PubChem CID119062722
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine
SMILESCSc1ccc(CNc2cc(C3CCOC3)ncn2)cc1
InChIInChI=1S/C16H19N3OS/c1-21-14-4-2-12(3-5-14)9-17-16-8-15(18-11-19-16)13-6-7-20-10-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,17,18,19)
InChIKeyAINWJKPSDNNJSE-UHFFFAOYSA-N
XLogP3.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 125170815
6-[(3R)-oxolan-3-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 125175212
N-(oxan-4-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126444261
2-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethanol
CID 126848755
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
CID 125164969
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 125164970
6-[(3S)-oxolan-3-yl]-N-(3-phenylpropyl)pyrimidin-4-amine
CID 126447609
N'-[6-(oxolan-3-yl)pyrimidin-4-yl]propane-1,3-diamine
CID 126848768
6-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-4,6-diamine
CID 115265512
N-(2,2-diethoxyethyl)-6-(oxolan-3-yl)pyrimidin-4-amine
CID 126848753
N-[2-(2-methylphenyl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126453717
N-[2-(4-fluorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 119067292

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine (CID 119062722) is N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine is CSc1ccc(CNc2cc(C3CCOC3)ncn2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
The InChIKey is AINWJKPSDNNJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-21-14-4-2-12(3-5-14)9-17-16-8-15(18-11-19-16)13-6-7-20-10-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,17,18,19).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 301.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 119062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).