3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

C23H30ClN5O3S — CID 42754190

IUPAC3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(CSc2nc(Cl)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H30ClN5O3S/c24-20-16-21(29-9-13-32-14-10-29)27-23(26-20)33-17-18-3-1-4-19(15-18)22(30)25-5-2-6-28-7-11-31-12-8-28/h1,3-4,15-16H,2,5-14,17H2,(H,25,30)
InChIKeyGALVAIQOGJPYQV-UHFFFAOYSA-N
MW492.05 g/mol
LogP2.71
Rot. Bonds9

About 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 42754190) has the molecular formula C23H30ClN5O3S and a molecular weight of 492.05 g/mol. Its IUPAC name is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID42754190
Molecular FormulaC23H30ClN5O3S
Molecular Weight492.05 g/mol
Exact Mass491.18
IUPAC Name3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(CSc2nc(Cl)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H30ClN5O3S/c24-20-16-21(29-9-13-32-14-10-29)27-23(26-20)33-17-18-3-1-4-19(15-18)22(30)25-5-2-6-28-7-11-31-12-8-28/h1,3-4,15-16H,2,5-14,17H2,(H,25,30)
InChIKeyGALVAIQOGJPYQV-UHFFFAOYSA-N
XLogP2.71
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
CID 3969780
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3656528
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 3950620
3-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 42832534
N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4618913

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 42754190) is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1cccc(CSc2nc(Cl)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is GALVAIQOGJPYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3S/c24-20-16-21(29-9-13-32-14-10-29)27-23(26-20)33-17-18-3-1-4-19(15-18)22(30)25-5-2-6-28-7-11-31-12-8-28/h1,3-4,15-16H,2,5-14,17H2,(H,25,30).
What are the key properties of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 492.05 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 42754190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).