2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide

C18H21N5O2S2 — CID 5231100

IUPAC2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nc(N)nc(SC)c2C#N)c1
InChIInChI=1S/C18H21N5O2S2/c1-3-4-8-25-13-7-5-6-12(9-13)21-15(24)11-27-17-14(10-19)16(26-2)22-18(20)23-17/h5-7,9H,3-4,8,11H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyXVMJEALVERMMSO-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.56
Rot. Bonds9

About 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide

2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide (PubChem CID 5231100) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
PubChem CID5231100
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nc(N)nc(SC)c2C#N)c1
InChIInChI=1S/C18H21N5O2S2/c1-3-4-8-25-13-7-5-6-12(9-13)21-15(24)11-27-17-14(10-19)16(26-2)22-18(20)23-17/h5-7,9H,3-4,8,11H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyXVMJEALVERMMSO-UHFFFAOYSA-N
XLogP3.56
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
CID 3949170
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16751203
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3855458
2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4175430
N-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837051
N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 5155379
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide
CID 90481454

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide?
The IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide (CID 5231100) is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide.
What is the SMILES notation for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide?
The canonical SMILES for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide is CCCCOc1cccc(NC(=O)CSc2nc(N)nc(SC)c2C#N)c1.
What is the InChIKey of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide?
The InChIKey is XVMJEALVERMMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-3-4-8-25-13-7-5-6-12(9-13)21-15(24)11-27-17-14(10-19)16(26-2)22-18(20)23-17/h5-7,9H,3-4,8,11H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide?
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide is sourced from PubChem (CID 5231100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).