N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

C22H23BrN4O4 — CID 60524795

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NCC3(c4cccc(Br)c4)CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C22H23BrN4O4/c1-26-18-16(20(29)27(2)21(26)30)6-7-17(25-18)19(28)24-13-22(8-10-31-11-9-22)14-4-3-5-15(23)12-14/h3-7,12H,8-11,13H2,1-2H3,(H,24,28)
InChIKeyNZLDGQWLMHCXSX-UHFFFAOYSA-N
MW487.35 g/mol
LogP1.87
Rot. Bonds4

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 60524795) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID60524795
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NCC3(c4cccc(Br)c4)CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C22H23BrN4O4/c1-26-18-16(20(29)27(2)21(26)30)6-7-17(25-18)19(28)24-13-22(8-10-31-11-9-22)14-4-3-5-15(23)12-14/h3-7,12H,8-11,13H2,1-2H3,(H,24,28)
InChIKeyNZLDGQWLMHCXSX-UHFFFAOYSA-N
XLogP1.87
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 55577042
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 52690055
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
CID 55889890
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 55888742
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 55863240
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (CID 60524795) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is Cn1c(=O)c2ccc(C(=O)NCC3(c4cccc(Br)c4)CCOCC3)nc2n(C)c1=O.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is NZLDGQWLMHCXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-26-18-16(20(29)27(2)21(26)30)6-7-17(25-18)19(28)24-13-22(8-10-31-11-9-22)14-4-3-5-15(23)12-14/h3-7,12H,8-11,13H2,1-2H3,(H,24,28).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 60524795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).