N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide

C15H15BrN6O4 — CID 167803039

IUPACN-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide
SMILESNC(=O)CCNC(=O)Nc1cccc(NC(=O)c2nc[nH]c(=O)c2Br)c1
InChIInChI=1S/C15H15BrN6O4/c16-11-12(19-7-20-13(11)24)14(25)21-8-2-1-3-9(6-8)22-15(26)18-5-4-10(17)23/h1-3,6-7H,4-5H2,(H2,17,23)(H,21,25)(H2,18,22,26)(H,19,20,24)
InChIKeyXQVZLYGSRFLMTI-UHFFFAOYSA-N
MW423.23 g/mol
LogP0.78
Rot. Bonds6

About N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide

N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 167803039) has the molecular formula C15H15BrN6O4 and a molecular weight of 423.23 g/mol. Its IUPAC name is N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID167803039
Molecular FormulaC15H15BrN6O4
Molecular Weight423.23 g/mol
Exact Mass422.03
IUPAC NameN-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide
SMILESNC(=O)CCNC(=O)Nc1cccc(NC(=O)c2nc[nH]c(=O)c2Br)c1
InChIInChI=1S/C15H15BrN6O4/c16-11-12(19-7-20-13(11)24)14(25)21-8-2-1-3-9(6-8)22-15(26)18-5-4-10(17)23/h1-3,6-7H,4-5H2,(H2,17,23)(H,21,25)(H2,18,22,26)(H,19,20,24)
InChIKeyXQVZLYGSRFLMTI-UHFFFAOYSA-N
XLogP0.78
TPSA159.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 166366395
5-N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]pyridine-3,5-dicarboxamide
CID 166231181
3-[(3-aminophenyl)carbamoylamino]propanamide
CID 43553830
N-[3-(ethylcarbamoylamino)phenyl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 167843397
3-(naphthalen-2-ylcarbamoylamino)propanamide
CID 23023573
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170
7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
CID 142971425
3-[(3,5-dichlorophenyl)carbamoylamino]propanamide
CID 56814254
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
5-N-(4-bromophenyl)-4-N-(3-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736447
N-(3-amino-3-oxopropyl)-3-hydroxypyridine-2-carboxamide
CID 60924836

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide (CID 167803039) is N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide is NC(=O)CCNC(=O)Nc1cccc(NC(=O)c2nc[nH]c(=O)c2Br)c1.
What is the InChIKey of N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is XQVZLYGSRFLMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6O4/c16-11-12(19-7-20-13(11)24)14(25)21-8-2-1-3-9(6-8)22-15(26)18-5-4-10(17)23/h1-3,6-7H,4-5H2,(H2,17,23)(H,21,25)(H2,18,22,26)(H,19,20,24).
What are the key properties of N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide?
N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 423.23 g/mol, XLogP of 0.78, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-amino-3-oxopropyl)carbamoylamino]phenyl]-5-bromo-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 167803039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).