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

C17H16Cl2N4O2 — CID 118510716

IUPAC(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1ncc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3CC[C@@H]2O3)cn1
InChIInChI=1S/C17H16Cl2N4O2/c18-10-2-1-9(5-11(10)19)23-16(24)15-13-4-3-12(25-13)14(15)8-6-21-17(20)22-7-8/h1-2,5-7,12-15H,3-4H2,(H,23,24)(H2,20,21,22)/t12-,13+,14-,15-/m0/s1
InChIKeyFUWRNBVXOZNPHN-XGUBFFRZSA-N
MW379.25 g/mol
LogP3.27
Rot. Bonds3

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

(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510716) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510716
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1ncc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3CC[C@@H]2O3)cn1
InChIInChI=1S/C17H16Cl2N4O2/c18-10-2-1-9(5-11(10)19)23-16(24)15-13-4-3-12(25-13)14(15)8-6-21-17(20)22-7-8/h1-2,5-7,12-15H,3-4H2,(H,23,24)(H2,20,21,22)/t12-,13+,14-,15-/m0/s1
InChIKeyFUWRNBVXOZNPHN-XGUBFFRZSA-N
XLogP3.27
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
(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
(1R,2R,3S,4S)-3-(4-carbamoylphenyl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510771
(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510632
(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,4S)-3-(2-amino-4-pyridinyl)-N-(4-chloro-3-methylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129286784
(1R,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510598
N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793439
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510738
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510716) is (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Nc1ncc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3CC[C@@H]2O3)cn1.
What is the InChIKey of (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FUWRNBVXOZNPHN-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-10-2-1-9(5-11(10)19)23-16(24)15-13-4-3-12(25-13)14(15)8-6-21-17(20)22-7-8/h1-2,5-7,12-15H,3-4H2,(H,23,24)(H2,20,21,22)/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 379.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).