N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide

C29H33BrN4O2 — CID 142103279

IUPACN-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
SMILESC=Cc1c(/C=C\C)nc(C(C)N(CCN(C)C)C(=O)c2ccc(Br)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C29H33BrN4O2/c1-6-11-26-25(7-2)29(36)34(20-22-12-9-8-10-13-22)27(31-26)21(3)33(19-18-32(4)5)28(35)23-14-16-24(30)17-15-23/h6-17,21H,2,18-20H2,1,3-5H3/b11-6-
InChIKeyYRPZOMRNHRIAFX-WDZFZDKYSA-N
MW549.51 g/mol
LogP5.50
Rot. Bonds10

About N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide

N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 142103279) has the molecular formula C29H33BrN4O2 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID142103279
Molecular FormulaC29H33BrN4O2
Molecular Weight549.51 g/mol
Exact Mass548.18
IUPAC NameN-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
SMILESC=Cc1c(/C=C\C)nc(C(C)N(CCN(C)C)C(=O)c2ccc(Br)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C29H33BrN4O2/c1-6-11-26-25(7-2)29(36)34(20-22-12-9-8-10-13-22)27(31-26)21(3)33(19-18-32(4)5)28(35)23-14-16-24(30)17-15-23/h6-17,21H,2,18-20H2,1,3-5H3/b11-6-
InChIKeyYRPZOMRNHRIAFX-WDZFZDKYSA-N
XLogP5.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
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N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
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N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-ethyl-4-methoxybenzamide
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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-4-oxoquinazolin-2-yl)ethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42711344
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-propylfuran-2-carboxamide
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N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 69330351
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 10346007
N-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide
CID 42714594
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950
3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42721379

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 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) is N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide is C=Cc1c(/C=C\C)nc(C(C)N(CCN(C)C)C(=O)c2ccc(Br)cc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is YRPZOMRNHRIAFX-WDZFZDKYSA-N. The full InChI is InChI=1S/C29H33BrN4O2/c1-6-11-26-25(7-2)29(36)34(20-22-12-9-8-10-13-22)27(31-26)21(3)33(19-18-32(4)5)28(35)23-14-16-24(30)17-15-23/h6-17,21H,2,18-20H2,1,3-5H3/b11-6-.
What are the key properties of N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 549.51 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-benzyl-5-ethenyl-6-oxo-4-[(Z)-prop-1-enyl]pyrimidin-2-yl]ethyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 142103279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).