4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide

C20H26ClN5O2S — CID 42754446

IUPAC4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCN3CCOCC3)cc2)n1
InChIInChI=1S/C20H26ClN5O2S/c1-25(2)18-13-17(21)23-20(24-18)29-14-15-3-5-16(6-4-15)19(27)22-7-8-26-9-11-28-12-10-26/h3-6,13H,7-12,14H2,1-2H3,(H,22,27)
InChIKeyNPOKRABWOZBDGQ-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.55
Rot. Bonds8

About 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide

4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42754446) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID42754446
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Name4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCN3CCOCC3)cc2)n1
InChIInChI=1S/C20H26ClN5O2S/c1-25(2)18-13-17(21)23-20(24-18)29-14-15-3-5-16(6-4-15)19(27)22-7-8-26-9-11-28-12-10-26/h3-6,13H,7-12,14H2,1-2H3,(H,22,27)
InChIKeyNPOKRABWOZBDGQ-UHFFFAOYSA-N
XLogP2.55
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42827417
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]phenyl]-piperidin-1-ylmethanone
CID 5097944
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5202723
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 42754498

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 42754446) is 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide is CN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCN3CCOCC3)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is NPOKRABWOZBDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-25(2)18-13-17(21)23-20(24-18)29-14-15-3-5-16(6-4-15)19(27)22-7-8-26-9-11-28-12-10-26/h3-6,13H,7-12,14H2,1-2H3,(H,22,27).
What are the key properties of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 435.98 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42754446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).