methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate

C28H27N5O5 — CID 19081644

IUPACmethyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)c2)cc1
InChIInChI=1S/C28H27N5O5/c1-36-23-13-16(11-20-15-31-28(30)33-25(20)29)12-22(24(23)37-2)19-5-4-6-21(14-19)32-26(34)17-7-9-18(10-8-17)27(35)38-3/h4-10,12-15H,11H2,1-3H3,(H,32,34)(H4,29,30,31,33)
InChIKeyIFDBLNMOVPJZPI-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.95
Rot. Bonds8

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

methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate (PubChem CID 19081644) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate
PubChem CID19081644
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Namemethyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)c2)cc1
InChIInChI=1S/C28H27N5O5/c1-36-23-13-16(11-20-15-31-28(30)33-25(20)29)12-22(24(23)37-2)19-5-4-6-21(14-19)32-26(34)17-7-9-18(10-8-17)27(35)38-3/h4-10,12-15H,11H2,1-3H3,(H,32,34)(H4,29,30,31,33)
InChIKeyIFDBLNMOVPJZPI-UHFFFAOYSA-N
XLogP3.95
TPSA151.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide
CID 19081551
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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
CID 19081577
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745
5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 173318816
methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
CID 21358073
ethyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
CID 24758429
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate (CID 19081644) is methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)c2)cc1.
What is the InChIKey of methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate?
The InChIKey is IFDBLNMOVPJZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-36-23-13-16(11-20-15-31-28(30)33-25(20)29)12-22(24(23)37-2)19-5-4-6-21(14-19)32-26(34)17-7-9-18(10-8-17)27(35)38-3/h4-10,12-15H,11H2,1-3H3,(H,32,34)(H4,29,30,31,33).
What are the key properties of methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate?
methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate has a molecular weight of 513.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 19081644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).