2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide

C12H21N5O2 — CID 10015820

IUPAC2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide
SMILESCCC1(CC)NC(C(N)=O)=C2N=CN(CCO)C2N1
InChIInChI=1S/C12H21N5O2/c1-3-12(4-2)15-8(10(13)19)9-11(16-12)17(5-6-18)7-14-9/h7,11,15-16,18H,3-6H2,1-2H3,(H2,13,19)
InChIKeyFGHHLEALOFXBPA-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.95
Rot. Bonds5

About 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide

2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide (PubChem CID 10015820) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide.

Molecular Properties

Compound Name2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide
PubChem CID10015820
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide
SMILESCCC1(CC)NC(C(N)=O)=C2N=CN(CCO)C2N1
InChIInChI=1S/C12H21N5O2/c1-3-12(4-2)15-8(10(13)19)9-11(16-12)17(5-6-18)7-14-9/h7,11,15-16,18H,3-6H2,1-2H3,(H2,13,19)
InChIKeyFGHHLEALOFXBPA-UHFFFAOYSA-N
XLogP-0.95
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-(4-hydroxybutyl)-8-methyl-7,8-dihydro-1H-purin-6-one
CID 136426073
4,5-bis[(2-amino-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136477344
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-(2-hydroxyethyl)propanamide
CID 136477518
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-(2-hydroxypropyl)propanamide
CID 136477520
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[2-(2-hydroxyethylamino)ethyl]propanamide
CID 136477555
2-amino-5-[[1-hydroxy-3-(methylamino)propan-2-yl]amino]-4-methyl-1H-pyrimidin-6-one;propane
CID 143725444
2,2-diethyl-9-(3-hydroxypropyl)-3,4-dihydro-1H-purine-6-carboxamide
CID 10039374
9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10265737
9-(2-methoxyethyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10400015
9-(2-hydroxyethyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10444259
9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10444979
2-Amino-7-(1-hydroxypropan-2-yl)-9-methyl-1,8-dihydropurin-6-one
CID 135590526

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide?
The IUPAC name of 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide (CID 10015820) is 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide.
What is the SMILES notation for 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide?
The canonical SMILES for 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide is CCC1(CC)NC(C(N)=O)=C2N=CN(CCO)C2N1.
What is the InChIKey of 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide?
The InChIKey is FGHHLEALOFXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-12(4-2)15-8(10(13)19)9-11(16-12)17(5-6-18)7-14-9/h7,11,15-16,18H,3-6H2,1-2H3,(H2,13,19).
What are the key properties of 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide?
2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide has a molecular weight of 267.33 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide is sourced from PubChem (CID 10015820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).