2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one

C22H19N3O2 — CID 135222007

IUPAC2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2c(c1)-c1cc(C3(C)CC(=O)N(C)C(N)=N3)ccc1C2=O
InChIInChI=1S/C22H19N3O2/c1-4-5-13-6-8-15-17(10-13)18-11-14(7-9-16(18)20(15)27)22(2)12-19(26)25(3)21(23)24-22/h6-11H,12H2,1-3H3,(H2,23,24)
InChIKeyDEZHBAURNXRMAG-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.66
Rot. Bonds1

About 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one

2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one (PubChem CID 135222007) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one
PubChem CID135222007
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2c(c1)-c1cc(C3(C)CC(=O)N(C)C(N)=N3)ccc1C2=O
InChIInChI=1S/C22H19N3O2/c1-4-5-13-6-8-15-17(10-13)18-11-14(7-9-16(18)20(15)27)22(2)12-19(26)25(3)21(23)24-22/h6-11H,12H2,1-3H3,(H2,23,24)
InChIKeyDEZHBAURNXRMAG-UHFFFAOYSA-N
XLogP2.66
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
CID 140886467
(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 122647732
(6S)-2-amino-6-(3-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 122641630
2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one
CID 135222105
(6S)-2-amino-6-[3-chloro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867106
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 23627211
(6S)-2-amino-6-[3-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867104
(6S)-2-amino-3,6-dimethyl-6-(3-methyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387047
2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one
CID 135222114
(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
CID 122647890
(6R)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
CID 122641617

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one (CID 135222007) is 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one is CC#Cc1ccc2c(c1)-c1cc(C3(C)CC(=O)N(C)C(N)=N3)ccc1C2=O.
What is the InChIKey of 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one?
The InChIKey is DEZHBAURNXRMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-4-5-13-6-8-15-17(10-13)18-11-14(7-9-16(18)20(15)27)22(2)12-19(26)25(3)21(23)24-22/h6-11H,12H2,1-3H3,(H2,23,24).
What are the key properties of 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one?
2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one has a molecular weight of 357.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 135222007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).