N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide

C16H15BrN6O4 — CID 30599169

IUPACN'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H15BrN6O4/c1-21-7-9(17)5-11(21)14(25)20-19-13(24)8-4-10-12(18-6-8)22(2)16(27)23(3)15(10)26/h4-7H,1-3H3,(H,19,24)(H,20,25)
InChIKeyKKDUAAGCVOKAGV-UHFFFAOYSA-N
MW435.24 g/mol
LogP-0.19
Rot. Bonds2

About N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide

N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide (PubChem CID 30599169) has the molecular formula C16H15BrN6O4 and a molecular weight of 435.24 g/mol. Its IUPAC name is N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide
PubChem CID30599169
Molecular FormulaC16H15BrN6O4
Molecular Weight435.24 g/mol
Exact Mass434.03
IUPAC NameN'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H15BrN6O4/c1-21-7-9(17)5-11(21)14(25)20-19-13(24)8-4-10-12(18-6-8)22(2)16(27)23(3)15(10)26/h4-7H,1-3H3,(H,19,24)(H,20,25)
InChIKeyKKDUAAGCVOKAGV-UHFFFAOYSA-N
XLogP-0.19
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide?
The IUPAC name of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide (CID 30599169) is N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide?
The InChIKey is KKDUAAGCVOKAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O4/c1-21-7-9(17)5-11(21)14(25)20-19-13(24)8-4-10-12(18-6-8)22(2)16(27)23(3)15(10)26/h4-7H,1-3H3,(H,19,24)(H,20,25).
What are the key properties of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide?
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide has a molecular weight of 435.24 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 30599169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).