methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate

C15H17N3O2S — CID 116647528

IUPACmethyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(CSc2ccc(C)cc2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-9-4-6-11(7-5-9)21-8-12-17-10(2)13(14(16)18-12)15(19)20-3/h4-7H,8H2,1-3H3,(H2,16,17,18)
InChIKeyPPFZYANVLYMVQS-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.75
Rot. Bonds4

About methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate

methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate (PubChem CID 116647528) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
PubChem CID116647528
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Namemethyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(CSc2ccc(C)cc2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-9-4-6-11(7-5-9)21-8-12-17-10(2)13(14(16)18-12)15(19)20-3/h4-7H,8H2,1-3H3,(H2,16,17,18)
InChIKeyPPFZYANVLYMVQS-UHFFFAOYSA-N
XLogP2.75
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate (CID 116647528) is methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate is COC(=O)c1c(C)nc(CSc2ccc(C)cc2)nc1N.
What is the InChIKey of methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate?
The InChIKey is PPFZYANVLYMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9-4-6-11(7-5-9)21-8-12-17-10(2)13(14(16)18-12)15(19)20-3/h4-7H,8H2,1-3H3,(H2,16,17,18).
What are the key properties of methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate?
methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate has a molecular weight of 303.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 116647528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).