4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C25H30N8O6S — CID 3082510

IUPAC4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
InChIInChI=1S/C14H18N4O3.C11H12N4O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-7H,12H2,1H3,(H,13,14,15)
InChIKeyMWDPWRUULMQYHY-UHFFFAOYSA-N
MW570.63 g/mol
LogP2.13
Rot. Bonds9

About 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 3082510) has the molecular formula C25H30N8O6S and a molecular weight of 570.63 g/mol. Its IUPAC name is 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID3082510
Molecular FormulaC25H30N8O6S
Molecular Weight570.63 g/mol
Exact Mass570.20
IUPAC Name4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
InChIInChI=1S/C14H18N4O3.C11H12N4O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-7H,12H2,1H3,(H,13,14,15)
InChIKeyMWDPWRUULMQYHY-UHFFFAOYSA-N
XLogP2.13
TPSA212.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
CID 174885435
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 174478055
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 3082510) is 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1.
What is the InChIKey of 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is MWDPWRUULMQYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3.C11H12N4O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-7H,12H2,1H3,(H,13,14,15).
What are the key properties of 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 570.63 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 3082510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).