N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C12H13Br2N5O2 — CID 101459909

IUPACN-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESCn1c(C(=O)CCNC(=O)c2cc(Br)c(Br)[nH]2)cnc1N
InChIInChI=1S/C12H13Br2N5O2/c1-19-8(5-17-12(19)15)9(20)2-3-16-11(21)7-4-6(13)10(14)18-7/h4-5,18H,2-3H2,1H3,(H2,15,17)(H,16,21)
InChIKeyHKRAYGSXSNUJKT-UHFFFAOYSA-N
MW419.08 g/mol
LogP1.86
Rot. Bonds5

About N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 101459909) has the molecular formula C12H13Br2N5O2 and a molecular weight of 419.08 g/mol. Its IUPAC name is N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID101459909
Molecular FormulaC12H13Br2N5O2
Molecular Weight419.08 g/mol
Exact Mass416.94
IUPAC NameN-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESCn1c(C(=O)CCNC(=O)c2cc(Br)c(Br)[nH]2)cnc1N
InChIInChI=1S/C12H13Br2N5O2/c1-19-8(5-17-12(19)15)9(20)2-3-16-11(21)7-4-6(13)10(14)18-7/h4-5,18H,2-3H2,1H3,(H2,15,17)(H,16,21)
InChIKeyHKRAYGSXSNUJKT-UHFFFAOYSA-N
XLogP1.86
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.08
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Oroidin
CID 6312649
Clathrodin
CID 5388709
Hymenidin
CID 6439099
N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 10471474
Odiline
CID 11003581
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromo-5-methyl-1H-pyrrole-2-carboxamide
CID 145964460
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxamide
CID 145965116
Sventrin
CID 10938301
N-[3-(1H-imidazol-1-yl)propyl]-4-propionyl-1H-pyrrole-2-carboxamide
CID 3628216
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 10596590
Dihydrosventrin
CID 24853857
N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 64195484

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 101459909) is N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is Cn1c(C(=O)CCNC(=O)c2cc(Br)c(Br)[nH]2)cnc1N.
What is the InChIKey of N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is HKRAYGSXSNUJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N5O2/c1-19-8(5-17-12(19)15)9(20)2-3-16-11(21)7-4-6(13)10(14)18-7/h4-5,18H,2-3H2,1H3,(H2,15,17)(H,16,21).
What are the key properties of N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 419.08 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 101459909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).