N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide

C21H19Cl2N5O2S — CID 24670056

IUPACN'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide
SMILESCCc1nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N5O2S/c1-2-16-18(12-3-7-14(22)8-4-12)19(24)26-21(25-16)31-11-17(29)27-28-20(30)13-5-9-15(23)10-6-13/h3-10H,2,11H2,1H3,(H,27,29)(H,28,30)(H2,24,25,26)
InChIKeyMVBSWHAOYAORAV-UHFFFAOYSA-N
MW476.39 g/mol
LogP4.15
Rot. Bonds6

About N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide

N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide (PubChem CID 24670056) has the molecular formula C21H19Cl2N5O2S and a molecular weight of 476.39 g/mol. Its IUPAC name is N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide
PubChem CID24670056
Molecular FormulaC21H19Cl2N5O2S
Molecular Weight476.39 g/mol
Exact Mass475.06
IUPAC NameN'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide
SMILESCCc1nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N5O2S/c1-2-16-18(12-3-7-14(22)8-4-12)19(24)26-21(25-16)31-11-17(29)27-28-20(30)13-5-9-15(23)10-6-13/h3-10H,2,11H2,1H3,(H,27,29)(H,28,30)(H2,24,25,26)
InChIKeyMVBSWHAOYAORAV-UHFFFAOYSA-N
XLogP4.15
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 24670123
5-(4-chlorophenyl)-6-ethyl-2-ethylsulfanylpyrimidin-4-amine
CID 24670027
4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 24670096
(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
CID 25331771
methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate
CID 24670032
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 42941801
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-(2-methylmorpholin-4-yl)ethanone
CID 24670163
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32889749
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-methylmethanamine
CID 168990564
4-chloro-N'-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 8707982
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide?
The IUPAC name of N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide (CID 24670056) is N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide.
What is the SMILES notation for N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide?
The canonical SMILES for N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide is CCc1nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide?
The InChIKey is MVBSWHAOYAORAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2S/c1-2-16-18(12-3-7-14(22)8-4-12)19(24)26-21(25-16)31-11-17(29)27-28-20(30)13-5-9-15(23)10-6-13/h3-10H,2,11H2,1H3,(H,27,29)(H,28,30)(H2,24,25,26).
What are the key properties of N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide?
N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide has a molecular weight of 476.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide is sourced from PubChem (CID 24670056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).