4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide

C28H35ClN4O3S — CID 3635080

IUPAC4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCc3ccc(C(=O)NC(C)C(C)C)cc3)n2)cc1OC
InChIInChI=1S/C28H35ClN4O3S/c1-18(2)19(3)30-27(34)22-10-7-21(8-11-22)17-37-28-31-25(29)16-26(32-28)33(4)14-13-20-9-12-23(35-5)24(15-20)36-6/h7-12,15-16,18-19H,13-14,17H2,1-6H3,(H,30,34)
InChIKeyMAGZFQKTPVKXGX-UHFFFAOYSA-N
MW543.13 g/mol
LogP5.89
Rot. Bonds12

About 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide

4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide (PubChem CID 3635080) has the molecular formula C28H35ClN4O3S and a molecular weight of 543.13 g/mol. Its IUPAC name is 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
PubChem CID3635080
Molecular FormulaC28H35ClN4O3S
Molecular Weight543.13 g/mol
Exact Mass542.21
IUPAC Name4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCc3ccc(C(=O)NC(C)C(C)C)cc3)n2)cc1OC
InChIInChI=1S/C28H35ClN4O3S/c1-18(2)19(3)30-27(34)22-10-7-21(8-11-22)17-37-28-31-25(29)16-26(32-28)33(4)14-13-20-9-12-23(35-5)24(15-20)36-6/h7-12,15-16,18-19H,13-14,17H2,1-6H3,(H,30,34)
InChIKeyMAGZFQKTPVKXGX-UHFFFAOYSA-N
XLogP5.89
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3437528
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 4033276
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3979353
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-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4258626
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4004759
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3950200
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-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 3292001

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide?
The IUPAC name of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide (CID 3635080) is 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide is COc1ccc(CCN(C)c2cc(Cl)nc(SCc3ccc(C(=O)NC(C)C(C)C)cc3)n2)cc1OC.
What is the InChIKey of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide?
The InChIKey is MAGZFQKTPVKXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3S/c1-18(2)19(3)30-27(34)22-10-7-21(8-11-22)17-37-28-31-25(29)16-26(32-28)33(4)14-13-20-9-12-23(35-5)24(15-20)36-6/h7-12,15-16,18-19H,13-14,17H2,1-6H3,(H,30,34).
What are the key properties of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide?
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide has a molecular weight of 543.13 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide is sourced from PubChem (CID 3635080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).