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

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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).