6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine

C16H22N4S — CID 80793102

IUPAC6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine
SMILESCNc1cc(NCc2ccc(C(C)C)cc2)nc(SC)n1
InChIInChI=1S/C16H22N4S/c1-11(2)13-7-5-12(6-8-13)10-18-15-9-14(17-3)19-16(20-15)21-4/h5-9,11H,10H2,1-4H3,(H2,17,18,19,20)
InChIKeyZFFQOJIWVJSJKN-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.98
Rot. Bonds6

About 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine

6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 80793102) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID80793102
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine
SMILESCNc1cc(NCc2ccc(C(C)C)cc2)nc(SC)n1
InChIInChI=1S/C16H22N4S/c1-11(2)13-7-5-12(6-8-13)10-18-15-9-14(17-3)19-16(20-15)21-4/h5-9,11H,10H2,1-4H3,(H2,17,18,19,20)
InChIKeyZFFQOJIWVJSJKN-UHFFFAOYSA-N
XLogP3.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-methyl-2-methylsulfanyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80773056
4-N-[(4-ethylphenyl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 106900939
4-N-[(4-bromophenyl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80956053
4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80765688
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
N-benzyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80932956
N-[(4-fluorophenyl)methyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 171705235
4-N-[(3,4-difluorophenyl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80961685
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 114793040
2-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyridine-4-carbothioamide
CID 114767533
6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 80542468

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine (CID 80793102) is 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine is CNc1cc(NCc2ccc(C(C)C)cc2)nc(SC)n1.
What is the InChIKey of 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is ZFFQOJIWVJSJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-11(2)13-7-5-12(6-8-13)10-18-15-9-14(17-3)19-16(20-15)21-4/h5-9,11H,10H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine?
6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 302.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80793102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).