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

C30H30ClFN4O3S — CID 3437528

IUPAC4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)n2)cc1OC
InChIInChI=1S/C30H30ClFN4O3S/c1-36(15-14-20-8-13-25(38-2)26(16-20)39-3)28-17-27(31)34-30(35-28)40-19-22-4-9-23(10-5-22)29(37)33-18-21-6-11-24(32)12-7-21/h4-13,16-17H,14-15,18-19H2,1-3H3,(H,33,37)
InChIKeyILKLVISSRFMNQL-UHFFFAOYSA-N
MW581.11 g/mol
LogP6.19
Rot. Bonds12

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

4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 3437528) has the molecular formula C30H30ClFN4O3S and a molecular weight of 581.11 g/mol. Its IUPAC name is 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID3437528
Molecular FormulaC30H30ClFN4O3S
Molecular Weight581.11 g/mol
Exact Mass580.17
IUPAC Name4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)n2)cc1OC
InChIInChI=1S/C30H30ClFN4O3S/c1-36(15-14-20-8-13-25(38-2)26(16-20)39-3)28-17-27(31)34-30(35-28)40-19-22-4-9-23(10-5-22)29(37)33-18-21-6-11-24(32)12-7-21/h4-13,16-17H,14-15,18-19H2,1-3H3,(H,33,37)
InChIKeyILKLVISSRFMNQL-UHFFFAOYSA-N
XLogP6.19
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.11
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
CID 3635080
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-(pyridin-4-ylmethyl)acetamide
CID 4004759
[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-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4258626
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
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-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 4033276
5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42825146
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 3437528) is 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide is COc1ccc(CCN(C)c2cc(Cl)nc(SCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)n2)cc1OC.
What is the InChIKey of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is ILKLVISSRFMNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O3S/c1-36(15-14-20-8-13-25(38-2)26(16-20)39-3)28-17-27(31)34-30(35-28)40-19-22-4-9-23(10-5-22)29(37)33-18-21-6-11-24(32)12-7-21/h4-13,16-17H,14-15,18-19H2,1-3H3,(H,33,37).
What are the key properties of 4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 581.11 g/mol, XLogP of 6.19, 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-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 3437528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).