4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide

C22H24N4OS2 — CID 15979338

IUPAC4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide
SMILESCSc1nc(NCCCc2ccccc2)c(C(N)=O)c(SCc2ccccc2)n1
InChIInChI=1S/C22H24N4OS2/c1-28-22-25-20(24-14-8-13-16-9-4-2-5-10-16)18(19(23)27)21(26-22)29-15-17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyUPARBHFAZLXZPH-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.63
Rot. Bonds10

About 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide

4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide (PubChem CID 15979338) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide
PubChem CID15979338
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide
SMILESCSc1nc(NCCCc2ccccc2)c(C(N)=O)c(SCc2ccccc2)n1
InChIInChI=1S/C22H24N4OS2/c1-28-22-25-20(24-14-8-13-16-9-4-2-5-10-16)18(19(23)27)21(26-22)29-15-17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyUPARBHFAZLXZPH-UHFFFAOYSA-N
XLogP4.63
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
CID 46854265
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979457
4-(benzylamino)-6-benzylsulfanyl-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979333
2-amino-6-oxo-4-(4-phenylbutylamino)-1H-pyrimidine-5-carboxamide
CID 135604867
N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 15979683
6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 80775330
6-methyl-2-N-(3-phenylpropyl)pyridine-2,3-diamine
CID 81133138
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide
CID 16900880
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
5-amino-6-benzylsulfanylpyridine-2-carboxamide
CID 114409310
2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 60654935
3-phenylpropylurea;hydrochloride
CID 174579396

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide (CID 15979338) is 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide is CSc1nc(NCCCc2ccccc2)c(C(N)=O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is UPARBHFAZLXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-28-22-25-20(24-14-8-13-16-9-4-2-5-10-16)18(19(23)27)21(26-22)29-15-17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3,(H2,23,27)(H,24,25,26).
What are the key properties of 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide?
4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 424.60 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 15979338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).