benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate

C23H27N5O5 — CID 44532032

IUPACbenzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCCNC(=O)OCc2ccccc2)c1OC
InChIInChI=1S/C23H27N5O5/c1-30-18-11-16(10-17-13-27-22(25)28-21(17)24)12-19(20(18)31-2)32-9-8-26-23(29)33-14-15-6-4-3-5-7-15/h3-7,11-13H,8-10,14H2,1-2H3,(H,26,29)(H4,24,25,27,28)
InChIKeyAVFBAQXPHUFKHL-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.55
Rot. Bonds10

About benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate

benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate (PubChem CID 44532032) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate
PubChem CID44532032
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Namebenzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCCNC(=O)OCc2ccccc2)c1OC
InChIInChI=1S/C23H27N5O5/c1-30-18-11-16(10-17-13-27-22(25)28-21(17)24)12-19(20(18)31-2)32-9-8-26-23(29)33-14-15-6-4-3-5-7-15/h3-7,11-13H,8-10,14H2,1-2H3,(H,26,29)(H4,24,25,27,28)
InChIKeyAVFBAQXPHUFKHL-UHFFFAOYSA-N
XLogP2.55
TPSA143.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trimethoprim
CID 5578
Iclaprim
CID 213043
Tetroxoprim
CID 65450
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
CID 10247560
Trimethoprim lactate
CID 3084396
GW-2580
CID 11617559
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
Alpha-Hydroxytrimethoprim
CID 44362947
5-(4-Ethoxy-3,5-dimethoxybenzyl)pyrimidine-2,4-diamine
CID 12752253
5-[[4-Methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine
CID 11450525
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(2-propenyloxy)phenyl)methyl)-
CID 3078601

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate (CID 44532032) is benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate is COc1cc(Cc2cnc(N)nc2N)cc(OCCNC(=O)OCc2ccccc2)c1OC.
What is the InChIKey of benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate?
The InChIKey is AVFBAQXPHUFKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-30-18-11-16(10-17-13-27-22(25)28-21(17)24)12-19(20(18)31-2)32-9-8-26-23(29)33-14-15-6-4-3-5-7-15/h3-7,11-13H,8-10,14H2,1-2H3,(H,26,29)(H4,24,25,27,28).
What are the key properties of benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate?
benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 44532032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).