4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)

C20H20N6O6 — CID 160888708

IUPAC4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
SMILESCCCNC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.O=C=O.O=C=O
InChIInChI=1S/C18H20N6O2.2CO2/c1-2-9-20-16(25)12-6-3-11(4-7-12)5-8-13-10-21-15-14(22-13)17(26)24-18(19)23-15;2*2-1-3/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,20,25)(H3,19,21,23,24,26);;
InChIKeySNZAGCZJIJWCNZ-UHFFFAOYSA-N
MW440.42 g/mol
LogP0.05
Rot. Bonds6

About 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)

4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide) (PubChem CID 160888708) has the molecular formula C20H20N6O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide).

Molecular Properties

Compound Name4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
PubChem CID160888708
Molecular FormulaC20H20N6O6
Molecular Weight440.42 g/mol
Exact Mass440.14
IUPAC Name4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
SMILESCCCNC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.O=C=O.O=C=O
InChIInChI=1S/C18H20N6O2.2CO2/c1-2-9-20-16(25)12-6-3-11(4-7-12)5-8-13-10-21-15-14(22-13)17(26)24-18(19)23-15;2*2-1-3/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,20,25)(H3,19,21,23,24,26);;
InChIKeySNZAGCZJIJWCNZ-UHFFFAOYSA-N
XLogP0.05
TPSA194.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
CID 136598064
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
CID 157384366
4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
CID 135481227
2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one
CID 136653899
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid
CID 166558058
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 159324824

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)?
The IUPAC name of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide) (CID 160888708) is 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide).
What is the SMILES notation for 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)?
The canonical SMILES for 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide) is CCCNC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.O=C=O.O=C=O.
What is the InChIKey of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)?
The InChIKey is SNZAGCZJIJWCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2.2CO2/c1-2-9-20-16(25)12-6-3-11(4-7-12)5-8-13-10-21-15-14(22-13)17(26)24-18(19)23-15;2*2-1-3/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,20,25)(H3,19,21,23,24,26);;.
What are the key properties of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)?
4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide) has a molecular weight of 440.42 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide) is sourced from PubChem (CID 160888708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).