N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide

C15H17N5O2S — CID 859718

IUPACN-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C15H17N5O2S/c1-2-14(22)18-10-5-3-9(4-6-10)11(21)8-23-15-19-12(16)7-13(17)20-15/h3-7H,2,8H2,1H3,(H,18,22)(H4,16,17,19,20)
InChIKeyQEHUAFPOBDVXBA-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.96
Rot. Bonds6

About N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide

N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide (PubChem CID 859718) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
PubChem CID859718
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC NameN-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C15H17N5O2S/c1-2-14(22)18-10-5-3-9(4-6-10)11(21)8-23-15-19-12(16)7-13(17)20-15/h3-7H,2,8H2,1H3,(H,18,22)(H4,16,17,19,20)
InChIKeyQEHUAFPOBDVXBA-UHFFFAOYSA-N
XLogP1.96
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(6-Methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
CID 789775
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-(4-Methyl-6-piperidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 653296
N-(4-Acetyl-phenyl)-2-(2-cyclopropyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1435055
N'-{[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}-2-methylbenzohydrazide
CID 1519951
4-Methyl-benzoic acid N'-[2-(4,6-diamino-pyrimidin-2-ylsulfanyl)-propionyl]-hydrazide
CID 3167227
2-[4-Methyl-6-(4-methylpiperidyl)pyrimidin-2-ylthio]-1-phenylethan-1-one
CID 3167314
3-[(4,6-Dimethylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one
CID 5713202
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-(3-oxocyclohexylidene)amino]benzamide
CID 9670899
2-[4-[4-(4-Aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid
CID 118708580
2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
CID 155568098

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide (CID 859718) is N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
The InChIKey is QEHUAFPOBDVXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-2-14(22)18-10-5-3-9(4-6-10)11(21)8-23-15-19-12(16)7-13(17)20-15/h3-7H,2,8H2,1H3,(H,18,22)(H4,16,17,19,20).
What are the key properties of N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide has a molecular weight of 331.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide is sourced from PubChem (CID 859718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).