2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide

C23H26ClN5O3S — CID 4004759

IUPAC2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCC(=O)NCc3ccncc3)n2)cc1OC
InChIInChI=1S/C23H26ClN5O3S/c1-29(11-8-16-4-5-18(31-2)19(12-16)32-3)21-13-20(24)27-23(28-21)33-15-22(30)26-14-17-6-9-25-10-7-17/h4-7,9-10,12-13H,8,11,14-15H2,1-3H3,(H,26,30)
InChIKeyAXNOPNMFCCERCP-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.63
Rot. Bonds11

About 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide

2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 4004759) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID4004759
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCC(=O)NCc3ccncc3)n2)cc1OC
InChIInChI=1S/C23H26ClN5O3S/c1-29(11-8-16-4-5-18(31-2)19(12-16)32-3)21-13-20(24)27-23(28-21)33-15-22(30)26-14-17-6-9-25-10-7-17/h4-7,9-10,12-13H,8,11,14-15H2,1-3H3,(H,26,30)
InChIKeyAXNOPNMFCCERCP-UHFFFAOYSA-N
XLogP3.63
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3437528
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 4033276
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4602490
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
CID 3635080
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4694838
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3979353
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3950200
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4258626
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 42753842

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide (CID 4004759) is 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide is COc1ccc(CCN(C)c2cc(Cl)nc(SCC(=O)NCc3ccncc3)n2)cc1OC.
What is the InChIKey of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is AXNOPNMFCCERCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-29(11-8-16-4-5-18(31-2)19(12-16)32-3)21-13-20(24)27-23(28-21)33-15-22(30)26-14-17-6-9-25-10-7-17/h4-7,9-10,12-13H,8,11,14-15H2,1-3H3,(H,26,30).
What are the key properties of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 488.01 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 4004759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).