(6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

C23H21N3OS — CID 135221990

IUPAC(6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C5CC5)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C23H21N3OS/c1-3-4-14-5-9-19-17(11-14)18-12-16(8-10-20(18)28-19)23(15-6-7-15)13-21(27)26(2)22(24)25-23/h5,8-12,15H,6-7,13H2,1-2H3,(H2,24,25)/t23-/m1/s1
InChIKeyUDJZDQVQVXPDRT-HSZRJFAPSA-N
MW387.51 g/mol
LogP4.21
Rot. Bonds2

About (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

(6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 135221990) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID135221990
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C5CC5)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C23H21N3OS/c1-3-4-14-5-9-19-17(11-14)18-12-16(8-10-20(18)28-19)23(15-6-7-15)13-21(27)26(2)22(24)25-23/h5,8-12,15H,6-7,13H2,1-2H3,(H2,24,25)/t23-/m1/s1
InChIKeyUDJZDQVQVXPDRT-HSZRJFAPSA-N
XLogP4.21
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (CID 135221990) is (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is CC#Cc1ccc2sc3ccc([C@]4(C5CC5)CC(=O)N(C)C(N)=N4)cc3c2c1.
What is the InChIKey of (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is UDJZDQVQVXPDRT-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-3-4-14-5-9-19-17(11-14)18-12-16(8-10-20(18)28-19)23(15-6-7-15)13-21(27)26(2)22(24)25-23/h5,8-12,15H,6-7,13H2,1-2H3,(H2,24,25)/t23-/m1/s1.
What are the key properties of (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
(6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 387.51 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-amino-6-cyclopropyl-3-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 135221990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).