2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

C29H31FN4O3 — CID 174560057

IUPAC2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1-c1nc2ccc(-c3cc(CN(C)C)ccc3F)cc2c(=O)n1CC(=O)NC(C)C
InChIInChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(21-8-6-7-9-26(21)37-5)32-25-13-11-20(15-23(25)29(34)36)22-14-19(16-33(3)4)10-12-24(22)30/h6-15,18H,16-17H2,1-5H3,(H,31,35)
InChIKeyHBUVZXUCAVSKEQ-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.46
Rot. Bonds8

About 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 174560057) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID174560057
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1-c1nc2ccc(-c3cc(CN(C)C)ccc3F)cc2c(=O)n1CC(=O)NC(C)C
InChIInChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(21-8-6-7-9-26(21)37-5)32-25-13-11-20(15-23(25)29(34)36)22-14-19(16-33(3)4)10-12-24(22)30/h6-15,18H,16-17H2,1-5H3,(H,31,35)
InChIKeyHBUVZXUCAVSKEQ-UHFFFAOYSA-N
XLogP4.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[2-fluoro-5-(methylaminomethyl)phenyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59511782
2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 174560064
2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 25218338
2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
CID 135019471
2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59518979
2-[6-hydroxy-7-methoxy-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 68525567
2-[6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59519045
2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-chloro-4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 25216617
2-[2-(4-chloro-3-methoxyphenyl)-6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 25216483
2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 46892591
N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
CID 68523698
2-[2-(3-methoxyphenyl)-6-[3-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59511779

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (CID 174560057) is 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is COc1ccccc1-c1nc2ccc(-c3cc(CN(C)C)ccc3F)cc2c(=O)n1CC(=O)NC(C)C.
What is the InChIKey of 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is HBUVZXUCAVSKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(21-8-6-7-9-26(21)37-5)32-25-13-11-20(15-23(25)29(34)36)22-14-19(16-33(3)4)10-12-24(22)30/h6-15,18H,16-17H2,1-5H3,(H,31,35).
What are the key properties of 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 502.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 174560057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).