2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C13H14IN5O — CID 90140847

IUPAC2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCNc1ncc(I)c(-c2cc3c(n2C)CCNC3=O)n1
InChIInChI=1S/C13H14IN5O/c1-15-13-17-6-8(14)11(18-13)10-5-7-9(19(10)2)3-4-16-12(7)20/h5-6H,3-4H2,1-2H3,(H,16,20)(H,15,17,18)
InChIKeyGOVFLDUHBVSWJV-UHFFFAOYSA-N
MW383.19 g/mol
LogP1.41
Rot. Bonds2

About 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 90140847) has the molecular formula C13H14IN5O and a molecular weight of 383.19 g/mol. Its IUPAC name is 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID90140847
Molecular FormulaC13H14IN5O
Molecular Weight383.19 g/mol
Exact Mass383.02
IUPAC Name2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCNc1ncc(I)c(-c2cc3c(n2C)CCNC3=O)n1
InChIInChI=1S/C13H14IN5O/c1-15-13-17-6-8(14)11(18-13)10-5-7-9(19(10)2)3-4-16-12(7)20/h5-6H,3-4H2,1-2H3,(H,16,20)(H,15,17,18)
InChIKeyGOVFLDUHBVSWJV-UHFFFAOYSA-N
XLogP1.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Variolin B
CID 9817550
2-(2-aminopyrimidin-4-yl)-7-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11357740
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
CID 16757525
2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-5-(Phenylmethyl)-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480560
2-(pyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11149391
2-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11185393
2-(2-aminopyrimidin-4-yl)-7-methyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11207259
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-(2-aminopyrimidin-4-yl)-6,6-dimethyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11266364
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267850
2-(2-Amino-pyrimidin-4-yl)-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one
CID 11300082

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 90140847) is 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is CNc1ncc(I)c(-c2cc3c(n2C)CCNC3=O)n1.
What is the InChIKey of 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is GOVFLDUHBVSWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN5O/c1-15-13-17-6-8(14)11(18-13)10-5-7-9(19(10)2)3-4-16-12(7)20/h5-6H,3-4H2,1-2H3,(H,16,20)(H,15,17,18).
What are the key properties of 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 383.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 90140847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).