2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine

C24H22N4OS — CID 91435512

IUPAC2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine
SMILESCSc1nccc(NCc2cnc(OCc3ccccc3)c(-c3ccccc3)c2)n1
InChIInChI=1S/C24H22N4OS/c1-30-24-25-13-12-22(28-24)26-15-19-14-21(20-10-6-3-7-11-20)23(27-16-19)29-17-18-8-4-2-5-9-18/h2-14,16H,15,17H2,1H3,(H,25,26,28)
InChIKeyKTURHOXSDRLQCC-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.45
Rot. Bonds8

About 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine

2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine (PubChem CID 91435512) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine
PubChem CID91435512
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine
SMILESCSc1nccc(NCc2cnc(OCc3ccccc3)c(-c3ccccc3)c2)n1
InChIInChI=1S/C24H22N4OS/c1-30-24-25-13-12-22(28-24)26-15-19-14-21(20-10-6-3-7-11-20)23(27-16-19)29-17-18-8-4-2-5-9-18/h2-14,16H,15,17H2,1H3,(H,25,26,28)
InChIKeyKTURHOXSDRLQCC-UHFFFAOYSA-N
XLogP5.45
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine (CID 91435512) is 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine is CSc1nccc(NCc2cnc(OCc3ccccc3)c(-c3ccccc3)c2)n1.
What is the InChIKey of 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine?
The InChIKey is KTURHOXSDRLQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-30-24-25-13-12-22(28-24)26-15-19-14-21(20-10-6-3-7-11-20)23(27-16-19)29-17-18-8-4-2-5-9-18/h2-14,16H,15,17H2,1H3,(H,25,26,28).
What are the key properties of 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine?
2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine has a molecular weight of 414.53 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 91435512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).