2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

C28H31N5O3 — CID 54586699

IUPAC2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3ccc(-c4cc(CN(C)C)ccn4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H31N5O3/c1-18(2)30-26(34)17-33-27(21-7-6-8-22(14-21)36-5)31-24-10-9-20(15-23(24)28(33)35)25-13-19(11-12-29-25)16-32(3)4/h6-15,18H,16-17H2,1-5H3,(H,30,34)
InChIKeyXFDUHSFGPFRFKM-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.72
Rot. Bonds8

About 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 54586699) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID54586699
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3ccc(-c4cc(CN(C)C)ccn4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H31N5O3/c1-18(2)30-26(34)17-33-27(21-7-6-8-22(14-21)36-5)31-24-10-9-20(15-23(24)28(33)35)25-13-19(11-12-29-25)16-32(3)4/h6-15,18H,16-17H2,1-5H3,(H,30,34)
InChIKeyXFDUHSFGPFRFKM-UHFFFAOYSA-N
XLogP3.72
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (CID 54586699) is 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc3ccc(-c4cc(CN(C)C)ccn4)cc3c(=O)n2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is XFDUHSFGPFRFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18(2)30-26(34)17-33-27(21-7-6-8-22(14-21)36-5)31-24-10-9-20(15-23(24)28(33)35)25-13-19(11-12-29-25)16-32(3)4/h6-15,18H,16-17H2,1-5H3,(H,30,34).
What are the key properties of 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 485.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 54586699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).