phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate

C21H20N6O3 — CID 11611116

IUPACphenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate
SMILESCN1CC(=O)N(C)c2cnc(Nc3ccc(NC(=O)Oc4ccccc4)cc3)nc21
InChIInChI=1S/C21H20N6O3/c1-26-13-18(28)27(2)17-12-22-20(25-19(17)26)23-14-8-10-15(11-9-14)24-21(29)30-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,29)(H,22,23,25)
InChIKeyLBNZEJWYQNNQPI-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.24
Rot. Bonds4

About phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate

phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate (PubChem CID 11611116) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate
PubChem CID11611116
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Namephenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate
SMILESCN1CC(=O)N(C)c2cnc(Nc3ccc(NC(=O)Oc4ccccc4)cc3)nc21
InChIInChI=1S/C21H20N6O3/c1-26-13-18(28)27(2)17-12-22-20(25-19(17)26)23-14-8-10-15(11-9-14)24-21(29)30-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,29)(H,22,23,25)
InChIKeyLBNZEJWYQNNQPI-UHFFFAOYSA-N
XLogP3.24
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate (CID 11611116) is phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate is CN1CC(=O)N(C)c2cnc(Nc3ccc(NC(=O)Oc4ccccc4)cc3)nc21.
What is the InChIKey of phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate?
The InChIKey is LBNZEJWYQNNQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-26-13-18(28)27(2)17-12-22-20(25-19(17)26)23-14-8-10-15(11-9-14)24-21(29)30-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,29)(H,22,23,25).
What are the key properties of phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate?
phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate has a molecular weight of 404.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate is sourced from PubChem (CID 11611116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).