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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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).