[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate

C23H23ClN4O4 — CID 91388963

IUPAC[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N(C)C)n3)cc2)cc1
InChIInChI=1S/C23H23ClN4O4/c1-14(29)32-20-21(24)26-19(27-22(20)28(2)3)13-15-5-9-17(10-6-15)25-23(30)16-7-11-18(31-4)12-8-16/h5-12H,13H2,1-4H3,(H,25,30)
InChIKeyRFJBZMLRCYDBEV-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.97
Rot. Bonds7

About [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate

[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 91388963) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID91388963
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N(C)C)n3)cc2)cc1
InChIInChI=1S/C23H23ClN4O4/c1-14(29)32-20-21(24)26-19(27-22(20)28(2)3)13-15-5-9-17(10-6-15)25-23(30)16-7-11-18(31-4)12-8-16/h5-12H,13H2,1-4H3,(H,25,30)
InChIKeyRFJBZMLRCYDBEV-UHFFFAOYSA-N
XLogP3.97
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(Dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 90771872
[4-Chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate
CID 91442731
[4-(Dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 151912238
N-(4-((6-(dimethylamino)-2-methylpyrimidin-4-yl)amino)phenyl)-3-fluoro-4-methoxybenzamide
CID 122296425
3-fluoro-4-methoxy-N-(4-((2-methyl-6-morpholinopyrimidin-4-yl)amino)phenyl)benzamide
CID 122297404
4-({4-[2-(4-{[4-(Acetyloxy)benzoyl]amino}phenyl)-6-phenyl-4-pyrimidinyl]anilino}carbonyl)phenyl acetate
CID 3108983
4-ethoxy-N-(4-((4-(ethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)benzamide
CID 18566616
4-butoxy-N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)benzamide
CID 27621671
4-Butoxy-N-(4-{[4-methyl-6-(pyrrolidin-1-YL)pyrimidin-2-YL]amino}phenyl)benzamide
CID 27621677
N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-4-methoxybenzamide
CID 46362596
N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-4-ethoxybenzamide
CID 46362597
4-Ethoxy-N-(4-{[4-methyl-6-(pyrrolidin-1-YL)pyrimidin-2-YL]amino}phenyl)benzamide
CID 46362602

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate (CID 91388963) is [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate is COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N(C)C)n3)cc2)cc1.
What is the InChIKey of [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is RFJBZMLRCYDBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-14(29)32-20-21(24)26-19(27-22(20)28(2)3)13-15-5-9-17(10-6-15)25-23(30)16-7-11-18(31-4)12-8-16/h5-12H,13H2,1-4H3,(H,25,30).
What are the key properties of [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 454.91 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 91388963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).