5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one

C32H31N5O2S — CID 58567533

IUPAC5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESCN(C)Cc1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5cccs5)c4=O)ccc3n2)cc1
InChIInChI=1S/C32H31N5O2S/c1-36(2)20-25-11-9-24(10-12-25)17-31-34-18-26-16-23(13-14-29(26)35-31)6-3-4-8-30(38)28-19-33-22-37(32(28)39)21-27-7-5-15-40-27/h3,5-7,9-16,18-19,22H,4,8,17,20-21H2,1-2H3/b6-3+
InChIKeySLSQZQVIMBWLRH-ZZXKWVIFSA-N
MW549.70 g/mol
LogP5.62
Rot. Bonds11

About 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one

5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one (PubChem CID 58567533) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
PubChem CID58567533
Molecular FormulaC32H31N5O2S
Molecular Weight549.70 g/mol
Exact Mass549.22
IUPAC Name5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESCN(C)Cc1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5cccs5)c4=O)ccc3n2)cc1
InChIInChI=1S/C32H31N5O2S/c1-36(2)20-25-11-9-24(10-12-25)17-31-34-18-26-16-23(13-14-29(26)35-31)6-3-4-8-30(38)28-19-33-22-37(32(28)39)21-27-7-5-15-40-27/h3,5-7,9-16,18-19,22H,4,8,17,20-21H2,1-2H3/b6-3+
InChIKeySLSQZQVIMBWLRH-ZZXKWVIFSA-N
XLogP5.62
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one (CID 58567533) is 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one is CN(C)Cc1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5cccs5)c4=O)ccc3n2)cc1.
What is the InChIKey of 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The InChIKey is SLSQZQVIMBWLRH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C32H31N5O2S/c1-36(2)20-25-11-9-24(10-12-25)17-31-34-18-26-16-23(13-14-29(26)35-31)6-3-4-8-30(38)28-19-33-22-37(32(28)39)21-27-7-5-15-40-27/h3,5-7,9-16,18-19,22H,4,8,17,20-21H2,1-2H3/b6-3+.
What are the key properties of 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one has a molecular weight of 549.70 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 58567533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).