4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide

C18H17N5OS — CID 7570194

IUPAC4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESNc1cc(N)nc(SCc2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C18H17N5OS/c19-15-10-16(20)23-18(22-15)25-11-12-6-8-13(9-7-12)17(24)21-14-4-2-1-3-5-14/h1-10H,11H2,(H,21,24)(H4,19,20,22,23)
InChIKeyGUUHGFKZKZOPCU-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.19
Rot. Bonds5

About 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide

4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide (PubChem CID 7570194) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
PubChem CID7570194
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESNc1cc(N)nc(SCc2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C18H17N5OS/c19-15-10-16(20)23-18(22-15)25-11-12-6-8-13(9-7-12)17(24)21-14-4-2-1-3-5-14/h1-10H,11H2,(H,21,24)(H4,19,20,22,23)
InChIKeyGUUHGFKZKZOPCU-UHFFFAOYSA-N
XLogP3.19
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 17452850
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7760139
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-phenylbenzamide
CID 31903464
N-[3-(hydroxymethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
CID 112766684
4-[(3-methoxyphenyl)sulfanylmethyl]-N-phenylbenzamide
CID 35042620
4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 7845343
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 18830236
ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 8590634
4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46675739
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide (CID 7570194) is 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide is Nc1cc(N)nc(SCc2ccc(C(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is GUUHGFKZKZOPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c19-15-10-16(20)23-18(22-15)25-11-12-6-8-13(9-7-12)17(24)21-14-4-2-1-3-5-14/h1-10H,11H2,(H,21,24)(H4,19,20,22,23).
What are the key properties of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 351.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 7570194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).