N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide

C26H25N5O4 — CID 19081551

IUPACN-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(-c2cccc(NC(=O)c3ccccc3O)c2)c1OC
InChIInChI=1S/C26H25N5O4/c1-34-22-12-15(10-17-14-29-26(28)31-24(17)27)11-20(23(22)35-2)16-6-5-7-18(13-16)30-25(33)19-8-3-4-9-21(19)32/h3-9,11-14,32H,10H2,1-2H3,(H,30,33)(H4,27,28,29,31)
InChIKeyURFQNQUEHBGLIJ-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.87
Rot. Bonds7

About N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide

N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide (PubChem CID 19081551) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide
PubChem CID19081551
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC NameN-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(-c2cccc(NC(=O)c3ccccc3O)c2)c1OC
InChIInChI=1S/C26H25N5O4/c1-34-22-12-15(10-17-14-29-26(28)31-24(17)27)11-20(23(22)35-2)16-6-5-7-18(13-16)30-25(33)19-8-3-4-9-21(19)32/h3-9,11-14,32H,10H2,1-2H3,(H,30,33)(H4,27,28,29,31)
InChIKeyURFQNQUEHBGLIJ-UHFFFAOYSA-N
XLogP3.87
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate
CID 19081644
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
1-N,4-N-bis(6-methyl-2-pyridinyl)benzene-1,4-dicarboxamide;N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-4-methylbenzamide;ethane;methane;(4-methoxyphenyl)-(2-phenylphenyl)methanone;4-[(3-phenylphenyl)carbamoyl]benzoic acid
CID 158684579
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol;ethane
CID 142411421
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 23299828
5-methylquinolin-8-ol;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 69226902
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide (CID 19081551) is N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide is COc1cc(Cc2cnc(N)nc2N)cc(-c2cccc(NC(=O)c3ccccc3O)c2)c1OC.
What is the InChIKey of N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide?
The InChIKey is URFQNQUEHBGLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-34-22-12-15(10-17-14-29-26(28)31-24(17)27)11-20(23(22)35-2)16-6-5-7-18(13-16)30-25(33)19-8-3-4-9-21(19)32/h3-9,11-14,32H,10H2,1-2H3,(H,30,33)(H4,27,28,29,31).
What are the key properties of N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide?
N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide has a molecular weight of 471.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide is sourced from PubChem (CID 19081551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).