4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide

C20H27ClN4O2S — CID 42754391

IUPAC4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
SMILESCCN(CC)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCOC)cc2)n1
InChIInChI=1S/C20H27ClN4O2S/c1-4-25(5-2)18-13-17(21)23-20(24-18)28-14-15-7-9-16(10-8-15)19(26)22-11-6-12-27-3/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,22,26)
InChIKeyVRBCZOYPJUVDOC-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.03
Rot. Bonds11

About 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide

4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42754391) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
PubChem CID42754391
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
SMILESCCN(CC)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCOC)cc2)n1
InChIInChI=1S/C20H27ClN4O2S/c1-4-25(5-2)18-13-17(21)23-20(24-18)28-14-15-7-9-16(10-8-15)19(26)22-11-6-12-27-3/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,22,26)
InChIKeyVRBCZOYPJUVDOC-UHFFFAOYSA-N
XLogP4.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 42826612
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3907363
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 42754498
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 3292001
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide (CID 42754391) is 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide is CCN(CC)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCOC)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is VRBCZOYPJUVDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-4-25(5-2)18-13-17(21)23-20(24-18)28-14-15-7-9-16(10-8-15)19(26)22-11-6-12-27-3/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,22,26).
What are the key properties of 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 422.98 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42754391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).