(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C17H16Cl2N4O3 — CID 152553350

IUPAC(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1ncc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C17H16Cl2N4O3/c18-9-2-1-8(3-10(9)19)23-16(25)14-12-4-11(24)15(26-12)13(14)7-5-21-17(20)22-6-7/h1-3,5-6,11-15,24H,4H2,(H,23,25)(H2,20,21,22)/t11-,12+,13+,14+,15-/m0/s1
InChIKeyYNYLCCPXWLITAW-JARUQAPTSA-N
MW395.25 g/mol
LogP2.24
Rot. Bonds3

About (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 152553350) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID152553350
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1ncc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C17H16Cl2N4O3/c18-9-2-1-8(3-10(9)19)23-16(25)14-12-4-11(24)15(26-12)13(14)7-5-21-17(20)22-6-7/h1-3,5-6,11-15,24H,4H2,(H,23,25)(H2,20,21,22)/t11-,12+,13+,14+,15-/m0/s1
InChIKeyYNYLCCPXWLITAW-JARUQAPTSA-N
XLogP2.24
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151254314
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-[2-(dimethylamino)pyrimidin-5-yl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151515670
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510716
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408671
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,3-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408681
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 150416819
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156654677
(1S,2S,4R,5R,6R,7S)-N-(3,4-dichlorophenyl)-7-(2-methylpyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408648
(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408686
(1R,2S,3S,4R,5S)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 159292561

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 152553350) is (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Nc1ncc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YNYLCCPXWLITAW-JARUQAPTSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c18-9-2-1-8(3-10(9)19)23-16(25)14-12-4-11(24)15(26-12)13(14)7-5-21-17(20)22-6-7/h1-3,5-6,11-15,24H,4H2,(H,23,25)(H2,20,21,22)/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 395.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 152553350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).