4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

C31H36N4O3 — CID 165387270

IUPAC4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc(C(CNCCC4CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C31H36N4O3/c1-38-28-19-35(20-28)18-25-8-6-22(7-9-25)2-3-23-10-12-26(13-11-23)27(17-32-15-14-24-4-5-24)16-29-30(36)31(37)34-21-33-29/h6-13,21,24,27-28,32,36H,4-5,14-20H2,1H3,(H,33,34,37)
InChIKeyTYVODPFSOUFDGF-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.42
Rot. Bonds11

About 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 165387270) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID165387270
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc(C(CNCCC4CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C31H36N4O3/c1-38-28-19-35(20-28)18-25-8-6-22(7-9-25)2-3-23-10-12-26(13-11-23)27(17-32-15-14-24-4-5-24)16-29-30(36)31(37)34-21-33-29/h6-13,21,24,27-28,32,36H,4-5,14-20H2,1H3,(H,33,34,37)
InChIKeyTYVODPFSOUFDGF-UHFFFAOYSA-N
XLogP3.42
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 165387270) is 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc(C(CNCCC4CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.
What is the InChIKey of 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is TYVODPFSOUFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-38-28-19-35(20-28)18-25-8-6-22(7-9-25)2-3-23-10-12-26(13-11-23)27(17-32-15-14-24-4-5-24)16-29-30(36)31(37)34-21-33-29/h6-13,21,24,27-28,32,36H,4-5,14-20H2,1H3,(H,33,34,37).
What are the key properties of 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 512.65 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 165387270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).