N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide

C27H29BrN4O3 — CID 10239605

IUPACN-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCC(c1nc2occc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H29BrN4O3/c1-4-23(31(16-15-30(2)3)26(33)20-10-12-21(28)13-11-20)24-29-25-22(14-17-35-25)27(34)32(24)18-19-8-6-5-7-9-19/h5-14,17,23H,4,15-16,18H2,1-3H3
InChIKeyASDQLMDYFPPOAN-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.96
Rot. Bonds9

About N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide

N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 10239605) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID10239605
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC NameN-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCC(c1nc2occc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H29BrN4O3/c1-4-23(31(16-15-30(2)3)26(33)20-10-12-21(28)13-11-20)24-29-25-22(14-17-35-25)27(34)32(24)18-19-8-6-5-7-9-19/h5-14,17,23H,4,15-16,18H2,1-3H3
InChIKeyASDQLMDYFPPOAN-UHFFFAOYSA-N
XLogP4.96
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide with MolForge

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Related Compounds

N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
CID 10128383
N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 10368854
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758307
N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10436721
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 10346007
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
CID 42715208
N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 142103279
2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide
CID 10031312
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42711779
3-benzyl-2-[1-[(4-fluorophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]furo[2,3-d]pyrimidin-4-one
CID 10238423
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide
CID 118421545

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide (CID 10239605) is N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide is CCC(c1nc2occc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is ASDQLMDYFPPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-4-23(31(16-15-30(2)3)26(33)20-10-12-21(28)13-11-20)24-29-25-22(14-17-35-25)27(34)32(24)18-19-8-6-5-7-9-19/h5-14,17,23H,4,15-16,18H2,1-3H3.
What are the key properties of N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 537.46 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 10239605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).