4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C21H19ClN4O4S — CID 66931345

IUPAC4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCN(C1=COC(c2cccc(Cl)c2)O1)c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C21H19ClN4O4S/c1-26(19-13-29-20(30-19)14-5-3-6-15(22)11-14)18-9-10-23-21(25-18)24-16-7-4-8-17(12-16)31(2,27)28/h3-13,20H,1-2H3,(H,23,24,25)
InChIKeyUWLZOCJAYHUHHA-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.26
Rot. Bonds6

About 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 66931345) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID66931345
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCN(C1=COC(c2cccc(Cl)c2)O1)c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C21H19ClN4O4S/c1-26(19-13-29-20(30-19)14-5-3-6-15(22)11-14)18-9-10-23-21(25-18)24-16-7-4-8-17(12-16)31(2,27)28/h3-13,20H,1-2H3,(H,23,24,25)
InChIKeyUWLZOCJAYHUHHA-UHFFFAOYSA-N
XLogP4.26
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide
CID 66931054
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 25011729
4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 71224752
N,N-dimethyl-3-[(4-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 123424384
3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10289915
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
CID 87388049
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070
3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 53475873
2-N-(3-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 23652519
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182
1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824538

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 66931345) is 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CN(C1=COC(c2cccc(Cl)c2)O1)c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UWLZOCJAYHUHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-26(19-13-29-20(30-19)14-5-3-6-15(22)11-14)18-9-10-23-21(25-18)24-16-7-4-8-17(12-16)31(2,27)28/h3-13,20H,1-2H3,(H,23,24,25).
What are the key properties of 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 458.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66931345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).