3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide

C23H23ClN6O4 — CID 66931311

IUPAC3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIInChI=1S/C23H23ClN6O4/c1-29(2)19(31)12-30(3)22(32)14-5-4-6-15(11-14)26-23-25-10-9-18(28-23)27-20-16(24)7-8-17-21(20)34-13-33-17/h4-11H,12-13H2,1-3H3,(H2,25,26,27,28)
InChIKeyUMNCRALCZGWCTA-UHFFFAOYSA-N
MW482.93 g/mol
LogP3.51
Rot. Bonds7

About 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide

3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 66931311) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
PubChem CID66931311
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIInChI=1S/C23H23ClN6O4/c1-29(2)19(31)12-30(3)22(32)14-5-4-6-15(11-14)26-23-25-10-9-18(28-23)27-20-16(24)7-8-17-21(20)34-13-33-17/h4-11H,12-13H2,1-3H3,(H2,25,26,27,28)
InChIKeyUMNCRALCZGWCTA-UHFFFAOYSA-N
XLogP3.51
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 25011729
3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 66931125
3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide
CID 123271894
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 66931341
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
CID 66931137
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide (CID 66931311) is 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide is CN(C)C(=O)CN(C)C(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1.
What is the InChIKey of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is UMNCRALCZGWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c1-29(2)19(31)12-30(3)22(32)14-5-4-6-15(11-14)26-23-25-10-9-18(28-23)27-20-16(24)7-8-17-21(20)34-13-33-17/h4-11H,12-13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 482.93 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 66931311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).