1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide

C17H18BrFN4O4 — CID 166355982

IUPAC1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCC(Cc1ccc(F)c(Br)c1)NC(=O)CCn1cc(C(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C17H18BrFN4O4/c1-9(6-10-2-3-13(19)12(18)7-10)21-14(24)4-5-23-8-11(15(20)25)16(26)22-17(23)27/h2-3,7-9H,4-6H2,1H3,(H2,20,25)(H,21,24)(H,22,26,27)
InChIKeyNPFLOYBBBIQYCV-UHFFFAOYSA-N
MW441.26 g/mol
LogP0.67
Rot. Bonds7

About 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide

1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 166355982) has the molecular formula C17H18BrFN4O4 and a molecular weight of 441.26 g/mol. Its IUPAC name is 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide
PubChem CID166355982
Molecular FormulaC17H18BrFN4O4
Molecular Weight441.26 g/mol
Exact Mass440.05
IUPAC Name1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCC(Cc1ccc(F)c(Br)c1)NC(=O)CCn1cc(C(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C17H18BrFN4O4/c1-9(6-10-2-3-13(19)12(18)7-10)21-14(24)4-5-23-8-11(15(20)25)16(26)22-17(23)27/h2-3,7-9H,4-6H2,1H3,(H2,20,25)(H,21,24)(H,22,26,27)
InChIKeyNPFLOYBBBIQYCV-UHFFFAOYSA-N
XLogP0.67
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide with MolForge

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Related Compounds

7-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]heptanamide;hydrochloride
CID 119814208
3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride
CID 119814244
4-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-methoxybutanamide;hydrochloride
CID 120593966
3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119952337
1-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 119341116
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]acetamide
CID 119814233
2-(3-bromo-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78905509
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977411
1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79785357
1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 81337621
N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]piperidine-2-carboxamide
CID 119341100

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide (CID 166355982) is 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide is CC(Cc1ccc(F)c(Br)c1)NC(=O)CCn1cc(C(N)=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is NPFLOYBBBIQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O4/c1-9(6-10-2-3-13(19)12(18)7-10)21-14(24)4-5-23-8-11(15(20)25)16(26)22-17(23)27/h2-3,7-9H,4-6H2,1H3,(H2,20,25)(H,21,24)(H,22,26,27).
What are the key properties of 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide?
1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 441.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(3-bromo-4-fluorophenyl)propan-2-ylamino]-3-oxopropyl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 166355982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).