tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate

C15H22ClN5O3 — CID 87301059

IUPACtert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate
SMILESCCC1C(=O)N(C)c2cnc(Cl)nc2N1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClN5O3/c1-7-9-12(22)19(5)10-8-17-13(16)18-11(10)21(9)20(6)14(23)24-15(2,3)4/h8-9H,7H2,1-6H3
InChIKeySIFSQSHALASDLE-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate

tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate (PubChem CID 87301059) has the molecular formula C15H22ClN5O3 and a molecular weight of 355.83 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate
PubChem CID87301059
Molecular FormulaC15H22ClN5O3
Molecular Weight355.83 g/mol
Exact Mass355.14
IUPAC Nametert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate
SMILESCCC1C(=O)N(C)c2cnc(Cl)nc2N1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClN5O3/c1-7-9-12(22)19(5)10-8-17-13(16)18-11(10)21(9)20(6)14(23)24-15(2,3)4/h8-9H,7H2,1-6H3
InChIKeySIFSQSHALASDLE-UHFFFAOYSA-N
XLogP2.47
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-7-ethyl-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405293
(7R)-2-chloro-8-(cyclopropylmethyl)-7-ethyl-5-methyl-7H-pteridin-6-one
CID 58405336
(7R)-2-chloro-7-ethyl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one
CID 58405475
(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
CID 138964355
(7R)-2-chloro-7-ethyl-5-methyl-8-[(3R)-oxolan-3-yl]-7H-pteridin-6-one
CID 71603101
(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one
CID 174674584
(6aS)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947
8-tert-butyl-7-ethyl-2,5-dimethyl-7H-pteridin-6-one
CID 123461562
2-chloro-7-ethyl-5-methyl-8-(3-pyrimidin-5-ylphenyl)-7H-pteridin-6-one
CID 58405320
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 86617565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate (CID 87301059) is tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate is CCC1C(=O)N(C)c2cnc(Cl)nc2N1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate?
The InChIKey is SIFSQSHALASDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O3/c1-7-9-12(22)19(5)10-8-17-13(16)18-11(10)21(9)20(6)14(23)24-15(2,3)4/h8-9H,7H2,1-6H3.
What are the key properties of tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate?
tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate has a molecular weight of 355.83 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate is sourced from PubChem (CID 87301059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).