(6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one

C13H16BrN5O — CID 59388980

IUPAC(6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2=CC3NN=C(Br)C3C=C2)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/h3-5,8-9,17H,6H2,1-2H3,(H2,15,16)/t8?,9?,13-/m0/s1
InChIKeyPCQDFVZYMWGZAV-RPTIHFLNSA-N
MW338.21 g/mol
LogP0.71
Rot. Bonds1

About (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59388980) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59388980
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name(6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2=CC3NN=C(Br)C3C=C2)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/h3-5,8-9,17H,6H2,1-2H3,(H2,15,16)/t8?,9?,13-/m0/s1
InChIKeyPCQDFVZYMWGZAV-RPTIHFLNSA-N
XLogP0.71
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 59388980) is (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(C2=CC3NN=C(Br)C3C=C2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is PCQDFVZYMWGZAV-RPTIHFLNSA-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/h3-5,8-9,17H,6H2,1-2H3,(H2,15,16)/t8?,9?,13-/m0/s1.
What are the key properties of (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 338.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(3-bromo-3a,7a-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59388980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).