N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide

C25H22N4O2S — CID 87078482

IUPACN-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide
SMILESCOc1ccc(-c2ccnc(C(S)c3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIInChI=1S/C25H22N4O2S/c1-31-19-12-10-16(11-13-19)21-14-15-27-24(28-21)23(32)17-6-8-18(9-7-17)25(30)29-22-5-3-2-4-20(22)26/h2-15,23,32H,26H2,1H3,(H,29,30)
InChIKeyIPFTZHWAWJANPZ-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.01
Rot. Bonds6

About N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide (PubChem CID 87078482) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide
PubChem CID87078482
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide
SMILESCOc1ccc(-c2ccnc(C(S)c3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIInChI=1S/C25H22N4O2S/c1-31-19-12-10-16(11-13-19)21-14-15-27-24(28-21)23(32)17-6-8-18(9-7-17)25(30)29-22-5-3-2-4-20(22)26/h2-15,23,32H,26H2,1H3,(H,29,30)
InChIKeyIPFTZHWAWJANPZ-UHFFFAOYSA-N
XLogP5.01
TPSA90.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide
CID 87858708
N-(2-amino-5-phenylphenyl)-4-methoxybenzamide;N-methylmethanamine
CID 66894745
N-(2-aminophenyl)-4-[[[4-(6-cyano-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 44570853
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
N-[2-amino-5-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide
CID 59736664
N-[2-amino-5-(3-hydroxyphenyl)phenyl]-4-methoxybenzamide
CID 59736690
N-(2-aminophenyl)-4-naphthalen-2-yloxybenzamide
CID 10760610
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
CID 44570975
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
N-(3-fluoro-2-iodophenyl)-4-methoxybenzamide
CID 113340885

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide (CID 87078482) is N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide is COc1ccc(-c2ccnc(C(S)c3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide?
The InChIKey is IPFTZHWAWJANPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-31-19-12-10-16(11-13-19)21-14-15-27-24(28-21)23(32)17-6-8-18(9-7-17)25(30)29-22-5-3-2-4-20(22)26/h2-15,23,32H,26H2,1H3,(H,29,30).
What are the key properties of N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]-sulfanylmethyl]benzamide is sourced from PubChem (CID 87078482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).