5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one

C31H28N6O3 — CID 58567729

IUPAC5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one
SMILESCN(C)Cc1ccc(Cc2ncc3cc(C#CCCC(=O)c4cncn(Cc5cocn5)c4=O)ccc3n2)cc1
InChIInChI=1S/C31H28N6O3/c1-36(2)17-24-9-7-23(8-10-24)14-30-33-15-25-13-22(11-12-28(25)35-30)5-3-4-6-29(38)27-16-32-20-37(31(27)39)18-26-19-40-21-34-26/h7-13,15-16,19-21H,4,6,14,17-18H2,1-2H3
InChIKeyPIKNYPWYEJTUPF-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.89
Rot. Bonds9

About 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one

5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one (PubChem CID 58567729) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one
PubChem CID58567729
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one
SMILESCN(C)Cc1ccc(Cc2ncc3cc(C#CCCC(=O)c4cncn(Cc5cocn5)c4=O)ccc3n2)cc1
InChIInChI=1S/C31H28N6O3/c1-36(2)17-24-9-7-23(8-10-24)14-30-33-15-25-13-22(11-12-28(25)35-30)5-3-4-6-29(38)27-16-32-20-37(31(27)39)18-26-19-40-21-34-26/h7-13,15-16,19-21H,4,6,14,17-18H2,1-2H3
InChIKeyPIKNYPWYEJTUPF-UHFFFAOYSA-N
XLogP3.89
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one (CID 58567729) is 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one is CN(C)Cc1ccc(Cc2ncc3cc(C#CCCC(=O)c4cncn(Cc5cocn5)c4=O)ccc3n2)cc1.
What is the InChIKey of 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one?
The InChIKey is PIKNYPWYEJTUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-36(2)17-24-9-7-23(8-10-24)14-30-33-15-25-13-22(11-12-28(25)35-30)5-3-4-6-29(38)27-16-32-20-37(31(27)39)18-26-19-40-21-34-26/h7-13,15-16,19-21H,4,6,14,17-18H2,1-2H3.
What are the key properties of 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one?
5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one has a molecular weight of 532.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-3-(1,3-oxazol-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 58567729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).