N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

C18H17BrN4O4 — CID 55952217

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O4/c1-10-14(15-17(27-10)21-9-23(2)18(15)26)16(25)20-8-7-13(24)22-12-5-3-11(19)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyAMZBDMSQIQHJBE-UHFFFAOYSA-N
MW433.26 g/mol
LogP2.36
Rot. Bonds5

About N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (PubChem CID 55952217) has the molecular formula C18H17BrN4O4 and a molecular weight of 433.26 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
PubChem CID55952217
Molecular FormulaC18H17BrN4O4
Molecular Weight433.26 g/mol
Exact Mass432.04
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O4/c1-10-14(15-17(27-10)21-9-23(2)18(15)26)16(25)20-8-7-13(24)22-12-5-3-11(19)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyAMZBDMSQIQHJBE-UHFFFAOYSA-N
XLogP2.36
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-iodophenyl)ethyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 71034289
N-[2-(4-bromoanilino)-2-oxoethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
CID 55960049
N-[3-(4-bromoanilino)-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 60552507
3,6-dimethyl-N-(4-morpholin-4-ylbutyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55849068
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 53209329
N-[3-(benzimidazol-1-yl)propyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 91949893
N-[3-(2-ethylimidazol-1-yl)propyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 91949886
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 35491302
N-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 91949862
N-(3-acetylphenyl)-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 40660482
2-benzyl-3-[(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)amino]propanoic acid
CID 119233863
3,6-dimethyl-N-[3-(6-methylindazol-1-yl)propyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 91949873

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (CID 55952217) is N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is Cc1oc2ncn(C)c(=O)c2c1C(=O)NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is AMZBDMSQIQHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4/c1-10-14(15-17(27-10)21-9-23(2)18(15)26)16(25)20-8-7-13(24)22-12-5-3-11(19)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,22,24).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 433.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 55952217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).