2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine

C17H21N3OS — CID 155980389

IUPAC2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine
SMILESCSc1cccc(Nc2cc(C3CCOCC3)nc(C)n2)c1
InChIInChI=1S/C17H21N3OS/c1-12-18-16(13-6-8-21-9-7-13)11-17(19-12)20-14-4-3-5-15(10-14)22-2/h3-5,10-11,13H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyCMGUHQNWONXHFZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.14
Rot. Bonds4

About 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine

2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine (PubChem CID 155980389) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine
PubChem CID155980389
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine
SMILESCSc1cccc(Nc2cc(C3CCOCC3)nc(C)n2)c1
InChIInChI=1S/C17H21N3OS/c1-12-18-16(13-6-8-21-9-7-13)11-17(19-12)20-14-4-3-5-15(10-14)22-2/h3-5,10-11,13H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyCMGUHQNWONXHFZ-UHFFFAOYSA-N
XLogP4.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-6-hydrazinyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80969098
N-(3-methylsulfanylphenyl)oxepan-4-amine
CID 65076766
6-N-(3-methylsulfanylphenyl)pyridine-2,6-diamine
CID 80647295
6-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80544469
6-N,2,5-trimethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 80769102
6-chloro-2-cyclopropyl-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80974347
N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126430241
N-(3-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106297593
N-(3-fluorophenyl)-2-methyl-6-[(2R)-1-methylsulfonylazetidin-2-yl]pyrimidin-4-amine
CID 95846977
2-methyl-6-(oxan-4-yl)pyrimidine-4-carbonitrile
CID 116857963
6-cyclopropyl-3-methyl-N-(3-methylsulfanylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 45494973
N-(3-chlorophenyl)-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 112869918

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine (CID 155980389) is 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine is CSc1cccc(Nc2cc(C3CCOCC3)nc(C)n2)c1.
What is the InChIKey of 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine?
The InChIKey is CMGUHQNWONXHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-18-16(13-6-8-21-9-7-13)11-17(19-12)20-14-4-3-5-15(10-14)22-2/h3-5,10-11,13H,6-9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine?
2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine has a molecular weight of 315.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylsulfanylphenyl)-6-(oxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 155980389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).