N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C22H21BrN4O3 — CID 55978810

IUPACN-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC(c1ccc(Br)cc1)C1CCC1)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C22H21BrN4O3/c23-15-6-4-13(5-7-15)18(12-2-1-3-12)25-20(28)14-10-17-19(24-11-14)27(16-8-9-16)22(30)26-21(17)29/h4-7,10-12,16,18H,1-3,8-9H2,(H,25,28)(H,26,29,30)
InChIKeyDWXPBSABNNVPQE-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.45
Rot. Bonds5

About N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55978810) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID55978810
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC NameN-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC(c1ccc(Br)cc1)C1CCC1)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C22H21BrN4O3/c23-15-6-4-13(5-7-15)18(12-2-1-3-12)25-20(28)14-10-17-19(24-11-14)27(16-8-9-16)22(30)26-21(17)29/h4-7,10-12,16,18H,1-3,8-9H2,(H,25,28)(H,26,29,30)
InChIKeyDWXPBSABNNVPQE-UHFFFAOYSA-N
XLogP3.45
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 55978810) is N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is O=C(NC(c1ccc(Br)cc1)C1CCC1)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1.
What is the InChIKey of N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DWXPBSABNNVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c23-15-6-4-13(5-7-15)18(12-2-1-3-12)25-20(28)14-10-17-19(24-11-14)27(16-8-9-16)22(30)26-21(17)29/h4-7,10-12,16,18H,1-3,8-9H2,(H,25,28)(H,26,29,30).
What are the key properties of N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-cyclobutylmethyl]-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55978810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).