4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide

C20H21N5O2S — CID 155680531

IUPAC4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide
SMILESCOc1cc(Nc2nc(C)nc(N)c2C(N)=S)cc(OCc2ccccc2)c1
InChIInChI=1S/C20H21N5O2S/c1-12-23-18(21)17(19(22)28)20(24-12)25-14-8-15(26-2)10-16(9-14)27-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,22,28)(H3,21,23,24,25)
InChIKeyBNGCWDCAPWMMRL-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.33
Rot. Bonds7

About 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide

4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide (PubChem CID 155680531) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide
PubChem CID155680531
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide
SMILESCOc1cc(Nc2nc(C)nc(N)c2C(N)=S)cc(OCc2ccccc2)c1
InChIInChI=1S/C20H21N5O2S/c1-12-23-18(21)17(19(22)28)20(24-12)25-14-8-15(26-2)10-16(9-14)27-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,22,28)(H3,21,23,24,25)
InChIKeyBNGCWDCAPWMMRL-UHFFFAOYSA-N
XLogP3.33
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-phenylmethoxyaniline
CID 12658785
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
(3-methoxy-5-phenylmethoxyphenyl)methanamine
CID 103565951
4-[(3,5-dimethoxyphenoxy)methyl]aniline
CID 43589819
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
3-N-(3-methyl-5-phenylmethoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129016148
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
methyl 3-amino-6-(4-phenylmethoxyphenyl)pyrazine-2-carboxylate
CID 170459078
[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168536428
2-(4-methoxyphenyl)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 23824682

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide (CID 155680531) is 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide is COc1cc(Nc2nc(C)nc(N)c2C(N)=S)cc(OCc2ccccc2)c1.
What is the InChIKey of 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide?
The InChIKey is BNGCWDCAPWMMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-12-23-18(21)17(19(22)28)20(24-12)25-14-8-15(26-2)10-16(9-14)27-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,22,28)(H3,21,23,24,25).
What are the key properties of 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide?
4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide has a molecular weight of 395.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-methoxy-5-phenylmethoxyanilino)-2-methylpyrimidine-5-carbothioamide is sourced from PubChem (CID 155680531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).