4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile

C21H20N4O2S — CID 57145386

IUPAC4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(C(C)S)nc(N)c2C#N)ccc1OCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-13(28)21-24-19(16(11-22)20(23)25-21)15-8-9-17(18(10-15)26-2)27-12-14-6-4-3-5-7-14/h3-10,13,28H,12H2,1-2H3,(H2,23,24,25)
InChIKeyFMTDSYYLZBSFGR-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.18
Rot. Bonds6

About 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile

4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile (PubChem CID 57145386) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile
PubChem CID57145386
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(C(C)S)nc(N)c2C#N)ccc1OCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-13(28)21-24-19(16(11-22)20(23)25-21)15-8-9-17(18(10-15)26-2)27-12-14-6-4-3-5-7-14/h3-10,13,28H,12H2,1-2H3,(H2,23,24,25)
InChIKeyFMTDSYYLZBSFGR-UHFFFAOYSA-N
XLogP4.18
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3116796
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012618
4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 142008326
3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
CID 169408827
3-methoxy-4-phenylmethoxyaniline
CID 27226

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile (CID 57145386) is 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(C(C)S)nc(N)c2C#N)ccc1OCc1ccccc1.
What is the InChIKey of 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile?
The InChIKey is FMTDSYYLZBSFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13(28)21-24-19(16(11-22)20(23)25-21)15-8-9-17(18(10-15)26-2)27-12-14-6-4-3-5-7-14/h3-10,13,28H,12H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile?
4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 57145386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).