N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide

C11H15IN4O2 — CID 57082714

IUPACN-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc2c([nH]1)N=CN(I)C2O
InChIInChI=1S/C11H15IN4O2/c1-11(2,3)10(18)15-7-4-6-8(14-7)13-5-16(12)9(6)17/h4-5,9,14,17H,1-3H3,(H,15,18)
InChIKeyATMUTTITAYWFOG-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.32
Rot. Bonds1

About N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide

N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide (PubChem CID 57082714) has the molecular formula C11H15IN4O2 and a molecular weight of 362.17 g/mol. Its IUPAC name is N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide
PubChem CID57082714
Molecular FormulaC11H15IN4O2
Molecular Weight362.17 g/mol
Exact Mass362.02
IUPAC NameN-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc2c([nH]1)N=CN(I)C2O
InChIInChI=1S/C11H15IN4O2/c1-11(2,3)10(18)15-7-4-6-8(14-7)13-5-16(12)9(6)17/h4-5,9,14,17H,1-3H3,(H,15,18)
InChIKeyATMUTTITAYWFOG-UHFFFAOYSA-N
XLogP2.32
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide
CID 57040376
N-(2,4-dioxo-1H-pyrimidin-6-yl)-2,2-dimethylpropanamide
CID 4152349
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate
CID 57040547
N-(4-chloro-1H-pyrrol-2-yl)-2,2-dimethylpropanamide
CID 57094768
N-(4-iodo-6-methyl-2-oxo-1H-pyridin-3-yl)-2,2-dimethylpropanamide
CID 10759111
N-(5-fluoro-3-pyridinyl)-2,2-dimethylpropanamide
CID 86726332
N-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 59829116
N-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 171977413
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
2,2-dimethyl-N-(1,3-thiazol-4-yl)propanamide
CID 146397984
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
N-[4-[2,6-bis[4-(2,2-dimethylpropanoylamino)phenyl]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 2835770

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide (CID 57082714) is N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cc2c([nH]1)N=CN(I)C2O.
What is the InChIKey of N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide?
The InChIKey is ATMUTTITAYWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O2/c1-11(2,3)10(18)15-7-4-6-8(14-7)13-5-16(12)9(6)17/h4-5,9,14,17H,1-3H3,(H,15,18).
What are the key properties of N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide?
N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide has a molecular weight of 362.17 g/mol, XLogP of 2.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 57082714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).