N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

C14H21N5O3 — CID 51237378

IUPACN-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(C(=O)NC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-8(11(20)16-14(2,3)4)19-7-15-10-9(19)12(21)18(6)13(22)17(10)5/h7-8H,1-6H3,(H,16,20)
InChIKeySRFXGRCRFAURGX-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.09
Rot. Bonds2

About N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 51237378) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID51237378
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC NameN-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(C(=O)NC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-8(11(20)16-14(2,3)4)19-7-15-10-9(19)12(21)18(6)13(22)17(10)5/h7-8H,1-6H3,(H,16,20)
InChIKeySRFXGRCRFAURGX-UHFFFAOYSA-N
XLogP-0.09
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
CID 16534950
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454283
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)propanamide
CID 86763606
N-(2,3-dichlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 16534949

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 51237378) is N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is CC(C(=O)NC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is SRFXGRCRFAURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-8(11(20)16-14(2,3)4)19-7-15-10-9(19)12(21)18(6)13(22)17(10)5/h7-8H,1-6H3,(H,16,20).
What are the key properties of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 307.35 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 51237378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).