N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide

C16H22BrN3O3 — CID 124732047

IUPACN-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide
SMILESO=C(Cn1cc(Br)c(=O)[nH]c1=O)N[C@@H]1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C16H22BrN3O3/c17-13-8-20(16(23)19-15(13)22)9-14(21)18-12-6-5-10-3-1-2-4-11(10)7-12/h8,10-12H,1-7,9H2,(H,18,21)(H,19,22,23)/t10-,11-,12+/m0/s1
InChIKeyJHQXTKKXNBNEMN-SDDRHHMPSA-N
MW384.27 g/mol
LogP1.77
Rot. Bonds3

About N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide

N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 124732047) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID124732047
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC NameN-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide
SMILESO=C(Cn1cc(Br)c(=O)[nH]c1=O)N[C@@H]1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C16H22BrN3O3/c17-13-8-20(16(23)19-15(13)22)9-14(21)18-12-6-5-10-3-1-2-4-11(10)7-12/h8,10-12H,1-7,9H2,(H,18,21)(H,19,22,23)/t10-,11-,12+/m0/s1
InChIKeyJHQXTKKXNBNEMN-SDDRHHMPSA-N
XLogP1.77
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide with MolForge

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Related Compounds

2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride
CID 119619861
N-[2-(aminomethyl)cyclopentyl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide;hydrochloride
CID 119601957
N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
N-cyclooctyl-2-(5-methoxy-2,4-dioxopyrimidin-1-yl)acetamide
CID 154787984
5-bromo-1-[3-(cyclopentylamino)propyl]pyrimidine-2,4-dione
CID 63777627
(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 119943030
N-cyclopropyl-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 37345436
5-bromo-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 146123254
N-[(2S)-1-aminopropan-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide
CID 120506605
N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 56884269
2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(methylamino)propyl]acetamide
CID 120830531
(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
CID 56774544

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide (CID 124732047) is N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide is O=C(Cn1cc(Br)c(=O)[nH]c1=O)N[C@@H]1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is JHQXTKKXNBNEMN-SDDRHHMPSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c17-13-8-20(16(23)19-15(13)22)9-14(21)18-12-6-5-10-3-1-2-4-11(10)7-12/h8,10-12H,1-7,9H2,(H,18,21)(H,19,22,23)/t10-,11-,12+/m0/s1.
What are the key properties of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide?
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 384.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 124732047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).