N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C27H24Br2ClN11O6 — CID 160721169

IUPACN-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1.Cn1c2c(c(=O)[nH]c1=O)CC=N2.O=C(CCl)Nc1cccc(Br)n1
InChIInChI=1S/C13H11BrN6O3.C7H6BrClN2O.C7H7N3O2/c1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8;8-5-2-1-3-6(10-5)11-7(12)4-9;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23);1-3H,4H2,(H,10,11,12);3H,2H2,1H3,(H,9,11,12)
InChIKeyRTCXQRPVZPCTSM-UHFFFAOYSA-N
MW793.82 g/mol
LogP1.57
Rot. Bonds5

About N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 160721169) has the molecular formula C27H24Br2ClN11O6 and a molecular weight of 793.82 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID160721169
Molecular FormulaC27H24Br2ClN11O6
Molecular Weight793.82 g/mol
Exact Mass791.00
IUPAC NameN-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1.Cn1c2c(c(=O)[nH]c1=O)CC=N2.O=C(CCl)Nc1cccc(Br)n1
InChIInChI=1S/C13H11BrN6O3.C7H6BrClN2O.C7H7N3O2/c1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8;8-5-2-1-3-6(10-5)11-7(12)4-9;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23);1-3H,4H2,(H,10,11,12);3H,2H2,1H3,(H,9,11,12)
InChIKeyRTCXQRPVZPCTSM-UHFFFAOYSA-N
XLogP1.57
TPSA223.88 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.82
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

7-Bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
CID 11180043
7-Bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
CID 11409679
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-2-pyridinyl]acetamide
CID 137541076
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-2-pyridinyl]propanamide
CID 137541077
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyrazin-2-yl]propanamide
CID 137541438
7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione
CID 91133927
N-(5-bromo-6-methylpyridin-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 1017559
N-(5-bromo-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 5071541
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 1303032
N-[4-amino-6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide
CID 22086747
N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide
CID 22086751
6-Bromo-3-[(2-chloroacetyl)amino]imidazo[1,2-a]pyridine-2-carboxamide
CID 57899567

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 160721169) is N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1.Cn1c2c(c(=O)[nH]c1=O)CC=N2.O=C(CCl)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RTCXQRPVZPCTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O3.C7H6BrClN2O.C7H7N3O2/c1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8;8-5-2-1-3-6(10-5)11-7(12)4-9;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23);1-3H,4H2,(H,10,11,12);3H,2H2,1H3,(H,9,11,12).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 793.82 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 160721169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).