5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine

C21H25ClN6O3S — CID 67093726

IUPAC5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
SMILESCCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(N)(=O)=O)cc3)n2)cc1C
InChIInChI=1S/C21H25ClN6O3S/c1-4-31-19-13(2)9-17(10-14(19)3)27-21-24-12-18(22)20(28-21)26-16-7-5-15(6-8-16)11-25-32(23,29)30/h5-10,12,25H,4,11H2,1-3H3,(H2,23,29,30)(H2,24,26,27,28)
InChIKeyNPADKKFIOQGCBX-UHFFFAOYSA-N
MW476.99 g/mol
LogP3.93
Rot. Bonds9

About 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine

5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine (PubChem CID 67093726) has the molecular formula C21H25ClN6O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
PubChem CID67093726
Molecular FormulaC21H25ClN6O3S
Molecular Weight476.99 g/mol
Exact Mass476.14
IUPAC Name5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
SMILESCCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(N)(=O)=O)cc3)n2)cc1C
InChIInChI=1S/C21H25ClN6O3S/c1-4-31-19-13(2)9-17(10-14(19)3)27-21-24-12-18(22)20(28-21)26-16-7-5-15(6-8-16)11-25-32(23,29)30/h5-10,12,25H,4,11H2,1-3H3,(H2,23,29,30)(H2,24,26,27,28)
InChIKeyNPADKKFIOQGCBX-UHFFFAOYSA-N
XLogP3.93
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine
CID 67093608
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827
5-[[5-chloro-2-(3-ethoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 87120593
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
CID 159563386

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine (CID 67093726) is 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine is CCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(N)(=O)=O)cc3)n2)cc1C.
What is the InChIKey of 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine?
The InChIKey is NPADKKFIOQGCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3S/c1-4-31-19-13(2)9-17(10-14(19)3)27-21-24-12-18(22)20(28-21)26-16-7-5-15(6-8-16)11-25-32(23,29)30/h5-10,12,25H,4,11H2,1-3H3,(H2,23,29,30)(H2,24,26,27,28).
What are the key properties of 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine?
5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine has a molecular weight of 476.99 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 67093726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).