(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one

C13H16BrN5O — CID 91210918

IUPAC(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3c(c2)NNC3Br)N=C1N
InChIInChI=1S/C13H16BrN5O/c1-13(6-10(20)19(2)12(15)16-13)7-3-4-8-9(5-7)17-18-11(8)14/h3-5,11,17-18H,6H2,1-2H3,(H2,15,16)/t11?,13-/m0/s1
InChIKeyJOZGDTKPDZLUOR-YUZLPWPTSA-N
MW338.21 g/mol
LogP1.40
Rot. Bonds1

About (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 91210918) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID91210918
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3c(c2)NNC3Br)N=C1N
InChIInChI=1S/C13H16BrN5O/c1-13(6-10(20)19(2)12(15)16-13)7-3-4-8-9(5-7)17-18-11(8)14/h3-5,11,17-18H,6H2,1-2H3,(H2,15,16)/t11?,13-/m0/s1
InChIKeyJOZGDTKPDZLUOR-YUZLPWPTSA-N
XLogP1.40
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388821
(6S)-2-amino-6-[3-bromo-1-(cyclopropylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387084
(6S)-2-amino-3,6-dimethyl-6-(3-methyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387047
2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
(6S)-2-amino-3,6-dimethyl-6-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]-5H-pyrimidin-4-one
CID 59386916
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]formamide
CID 143213351
(6R)-2-amino-6-indolizin-2-yl-3,6-dimethyl-5H-pyrimidin-4-one
CID 70129994
(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one
CID 59387987
(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one
CID 59388911
(6S)-2-amino-6-[4-(3-aminophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248111
(6S)-2-amino-6-[3-(3-methoxycyclohexa-1,5-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 143244650

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 91210918) is (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3c(c2)NNC3Br)N=C1N.
What is the InChIKey of (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is JOZGDTKPDZLUOR-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-13(6-10(20)19(2)12(15)16-13)7-3-4-8-9(5-7)17-18-11(8)14/h3-5,11,17-18H,6H2,1-2H3,(H2,15,16)/t11?,13-/m0/s1.
What are the key properties of (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 338.21 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 91210918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).