2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one

C14H17BrN4O — CID 136715517

IUPAC2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)NCc1cc(=O)[nH]c(-c2ncccc2Br)n1
InChIInChI=1S/C14H17BrN4O/c1-14(2,3)17-8-9-7-11(20)19-13(18-9)12-10(15)5-4-6-16-12/h4-7,17H,8H2,1-3H3,(H,18,19,20)
InChIKeyMRDVIHHULCGAPK-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.48
Rot. Bonds3

About 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one

2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 136715517) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one
PubChem CID136715517
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)NCc1cc(=O)[nH]c(-c2ncccc2Br)n1
InChIInChI=1S/C14H17BrN4O/c1-14(2,3)17-8-9-7-11(20)19-13(18-9)12-10(15)5-4-6-16-12/h4-7,17H,8H2,1-3H3,(H,18,19,20)
InChIKeyMRDVIHHULCGAPK-UHFFFAOYSA-N
XLogP2.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(tert-butylamino)methyl]-2-(3-chloro-2-pyridinyl)-1H-pyrimidin-6-one
CID 136847819
2-(3-bromo-2-pyridinyl)-4-ethyl-1H-pyrimidin-6-one
CID 136715411
2-(3-bromo-2-pyridinyl)-4-propyl-1H-pyrimidin-6-one
CID 136715409
5-bromo-2-(3-bromo-2-pyridinyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136715427
5-bromo-2-(3-bromo-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136999475
2-(3-bromo-2-pyridinyl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764381
4-(ethylaminomethyl)-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 135978217
2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478101
2-(3-bromo-2-pyridinyl)-3-ethylpyridine
CID 167433763
2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136999478
2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136827172
5-bromo-2-(3-bromo-2-pyridinyl)-6-fluoro-1H-benzimidazole
CID 107519609

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one (CID 136715517) is 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one is CC(C)(C)NCc1cc(=O)[nH]c(-c2ncccc2Br)n1.
What is the InChIKey of 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is MRDVIHHULCGAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-14(2,3)17-8-9-7-11(20)19-13(18-9)12-10(15)5-4-6-16-12/h4-7,17H,8H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one?
2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 337.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-pyridinyl)-4-[(tert-butylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136715517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).