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

C22H27ClN6O3S — CID 67093360

IUPAC2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3cc(C)c(OC)c(Cl)c3)ncc2C)cc1
InChIInChI=1S/C22H27ClN6O3S/c1-5-25-33(30,31)26-13-16-6-8-17(9-7-16)27-21-15(3)12-24-22(29-21)28-18-10-14(2)20(32-4)19(23)11-18/h6-12,25-26H,5,13H2,1-4H3,(H2,24,27,28,29)
InChIKeyWVJMFNFSBPFZCM-UHFFFAOYSA-N
MW491.02 g/mol
LogP4.19
Rot. Bonds10

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

2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 67093360) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID67093360
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3cc(C)c(OC)c(Cl)c3)ncc2C)cc1
InChIInChI=1S/C22H27ClN6O3S/c1-5-25-33(30,31)26-13-16-6-8-17(9-7-16)27-21-15(3)12-24-22(29-21)28-18-10-14(2)20(32-4)19(23)11-18/h6-12,25-26H,5,13H2,1-4H3,(H2,24,27,28,29)
InChIKeyWVJMFNFSBPFZCM-UHFFFAOYSA-N
XLogP4.19
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine (CID 67093360) is 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine is CCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3cc(C)c(OC)c(Cl)c3)ncc2C)cc1.
What is the InChIKey of 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is WVJMFNFSBPFZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-5-25-33(30,31)26-13-16-6-8-17(9-7-16)27-21-15(3)12-24-22(29-21)28-18-10-14(2)20(32-4)19(23)11-18/h6-12,25-26H,5,13H2,1-4H3,(H2,24,27,28,29).
What are the key properties of 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 491.02 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-[4-[(ethylsulfamoylamino)methyl]phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 67093360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).