5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine

C21H24Cl2N6O3S — CID 25070338

IUPAC5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3cc(C)c(OC)c(Cl)c3)ncc2Cl)cc1
InChIInChI=1S/C21H24Cl2N6O3S/c1-4-25-33(30,31)26-11-14-5-7-15(8-6-14)27-20-18(23)12-24-21(29-20)28-16-9-13(2)19(32-3)17(22)10-16/h5-10,12,25-26H,4,11H2,1-3H3,(H2,24,27,28,29)
InChIKeyAQGLUXUYDFDRLX-UHFFFAOYSA-N
MW511.44 g/mol
LogP4.53
Rot. Bonds10

About 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 25070338) has the molecular formula C21H24Cl2N6O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine
PubChem CID25070338
Molecular FormulaC21H24Cl2N6O3S
Molecular Weight511.44 g/mol
Exact Mass510.10
IUPAC Name5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3cc(C)c(OC)c(Cl)c3)ncc2Cl)cc1
InChIInChI=1S/C21H24Cl2N6O3S/c1-4-25-33(30,31)26-11-14-5-7-15(8-6-14)27-20-18(23)12-24-21(29-20)28-16-9-13(2)19(32-3)17(22)10-16/h5-10,12,25-26H,4,11H2,1-3H3,(H2,24,27,28,29)
InChIKeyAQGLUXUYDFDRLX-UHFFFAOYSA-N
XLogP4.53
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)phenyl)acetamide
CID 11656050
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-phenylethynyl)pyrimidin-4-amine
CID 11502866
5-[(3-Aminophenyl)ethynyl]-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}pyrimidin-4-amine
CID 11612021
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(4-aminophenyl)ethynyl)pyrimidin-4-amine
CID 11669455
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747134
4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747138
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747492
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-ethynylpyrimidin-4-amine
CID 44410414
1-[3-Chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50995157
1-[3-Chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50995158
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 168007526
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)pyrimidin-4-amine
CID 44410411

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine (CID 25070338) is 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine is CCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3cc(C)c(OC)c(Cl)c3)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is AQGLUXUYDFDRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O3S/c1-4-25-33(30,31)26-11-14-5-7-15(8-6-14)27-20-18(23)12-24-21(29-20)28-16-9-13(2)19(32-3)17(22)10-16/h5-10,12,25-26H,4,11H2,1-3H3,(H2,24,27,28,29).
What are the key properties of 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 511.44 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25070338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).